3-{[6-(adamantan-1-yl)-3-cyano-4-(trifluoromethyl)pyridin-2-yl]sulfanyl}propanoic acid

3-{[6-(adamantan-1-yl)-3-cyano-4-(trifluoromethyl)pyridin-2-yl]sulfanyl}propanoic acid

CAS: 625377-28-8

Formula: C20H21F3N2O2S

SMILES: OC(=O)CCSC1=NC(=CC(=C1C#N)C(F)(F)F)C12CC3CC(CC(C3)C1)C2

IUPAC: 3-{[6-(adamantan-1-yl)-3-cyano-4-(trifluoromethyl)pyridin-2-yl]sulfanyl}propanoic acid

InChI: InChI=1S/C20H21F3N2O2S/c21-20(22,23)15-6-16(25-18(14(15)10-24)28-2-1-17(26)27)19-7-11-3-12(8-19)5-13(4-11)9-19/h6,11-13H,1-5,7-9H2,(H,26,27)

Composition: C (58.53%), H (5.16%), F (13.89%), N (6.83%), O (7.80%), S (7.81%)

Molar Mass: 410.46

Atom Count: 49

Heavy Atom Count: 28

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	410.127583587
Formal Charge	0
FSP3	0.65
Hetero Ring Count	1
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	1
InChIKey	ZAAOKHBJDVPMLY-UHFFFAOYSA-N
Lipinski's Rule of Five
Molar Refractivity	99.84
Topological Polar Surface Area	73.98
Polarizability	37.66
Ring Count	4
Rotatable Bond Count	6

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Purity	LeadTime	CAS	PacketSize	UnitPrice
90%	<2 Days	625377-28-8		$51.35-$86.31$51.35$63.37$86.31