2-{[4-(5-ethylpyrimidin-4-yl)piperazin-1-yl]methyl}-5-(trifluoromethyl)-1H-1,3-benzodiazole

2-{[4-(5-ethylpyrimidin-4-yl)piperazin-1-yl]methyl}-5-(trifluoromethyl)-1H-1,3-benzodiazole

CAS: 1255517-76-0

Formula: C19H21F3N6

SMILES: CCC1=CN=CN=C1N1CCN(CC2=NC3=CC(=CC=C3N2)C(F)(F)F)CC1

IUPAC: 2-{[4-(5-ethylpyrimidin-4-yl)piperazin-1-yl]methyl}-5-(trifluoromethyl)-1H-1,3-benzodiazole

InChI: InChI=1S/C19H21F3N6/c1-2-13-10-23-12-24-18(13)28-7-5-27(6-8-28)11-17-25-15-4-3-14(19(20,21)22)9-16(15)26-17/h3-4,9-10,12H,2,5-8,11H2,1H3,(H,25,26)

Composition: C (58.45%), H (5.42%), F (14.60%), N (21.53%)

Molar Mass: 390.414

Atom Count: 49

Heavy Atom Count: 28

Properties

Properties

Common Names	N/A
Aromatic Ring Count	3
Asymmetric Atom Count	0
Exact Mass	390.177979189
Formal Charge	0
FSP3	0.42
Hetero Ring Count	3
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	1
InChIKey	FBLPQCAQRNSVHB-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	101.98
Topological Polar Surface Area	60.94
Polarizability	38.17
Ring Count	4
Rotatable Bond Count	5

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