3-{[(1S,2S)-2-aminocyclohexyl]amino}-4-{[3,5-bis(trifluoromethyl)phenyl]amino}cyclobut-3-ene-1,2-dione

3-{[(1S,2S)-2-aminocyclohexyl]amino}-4-{[3,5-bis(trifluoromethyl)phenyl]amino}cyclobut-3-ene-1,2-dione

CAS: 1312991-12-0

Formula: C18H17F6N3O2

SMILES: N[C@H]1CCCC[C@@H]1NC1=C(NC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)C(=O)C1=O

IUPAC: 3-{[(1S,2S)-2-aminocyclohexyl]amino}-4-{[3,5-bis(trifluoromethyl)phenyl]amino}cyclobut-3-ene-1,2-dione

InChI: InChI=1S/C18H17F6N3O2/c19-17(20,21)8-5-9(18(22,23)24)7-10(6-8)26-13-14(16(29)15(13)28)27-12-4-2-1-3-11(12)25/h5-7,11-12,26-27H,1-4,25H2/t11-,12+/m0/s1

Composition: C (51.31%), H (4.07%), F (27.05%), N (9.97%), O (7.59%)

Molar Mass: 421.343

Atom Count: 46

Heavy Atom Count: 29

Properties

Properties

Common Names	N/A
Aromatic Ring Count	2
Asymmetric Atom Count	2
Exact Mass	421.122495777
Formal Charge	0
FSP3	0.44
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	3
InChIKey	OQAYSRSURUQNNG-RYUDHWBXSA-N
Lipinski's Rule of Five	1
Molar Refractivity	95.2
Topological Polar Surface Area	84.22
Polarizability	33.54
Ring Count	3
Rotatable Bond Count	6

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