N-[(1R,3S)-3-aminocyclohexyl]benzamide;N-[(1R,3S)-3-[[2,6-bis(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]benzamide;4-chloro-2,6-bis(trifluoromethyl)pyridine;hydrochloride

C40H40Cl2F12N6O2 — CID 167626053

IUPACN-[(1R,3S)-3-aminocyclohexyl]benzamide;N-[(1R,3S)-3-[[2,6-bis(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]benzamide;4-chloro-2,6-bis(trifluoromethyl)pyridine;hydrochloride
SMILESCl.FC(F)(F)c1cc(Cl)cc(C(F)(F)F)n1.N[C@H]1CCC[C@@H](NC(=O)c2ccccc2)C1.O=C(N[C@@H]1CCC[C@H](Nc2cc(C(F)(F)F)nc(C(F)(F)F)c2)C1)c1ccccc1
InChIInChI=1S/C20H19F6N3O.C13H18N2O.C7H2ClF6N.ClH/c21-19(22,23)16-10-15(11-17(29-16)20(24,25)26)27-13-7-4-8-14(9-13)28-18(30)12-5-2-1-3-6-12;14-11-7-4-8-12(9-11)15-13(16)10-5-2-1-3-6-10;8-3-1-4(6(9,10)11)15-5(2-3)7(12,13)14;/h1-3,5-6,10-11,13-14H,4,7-9H2,(H,27,29)(H,28,30);1-3,5-6,11-12H,4,7-9,14H2,(H,15,16);1-2H;1H/t13-,14+;11-,12+;;/m00../s1
InChIKeyCGXSNETWUKGION-GBYPIKRTSA-N
MW935.68 g/mol
LogP11.15
Rot. Bonds6

About N-[(1R,3S)-3-aminocyclohexyl]benzamide;N-[(1R,3S)-3-[[2,6-bis(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]benzamide;4-chloro-2,6-bis(trifluoromethyl)pyridine;hydrochloride

N-[(1R,3S)-3-aminocyclohexyl]benzamide;N-[(1R,3S)-3-[[2,6-bis(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]benzamide;4-chloro-2,6-bis(trifluoromethyl)pyridine;hydrochloride (PubChem CID 167626053) has the molecular formula C40H40Cl2F12N6O2 and a molecular weight of 935.68 g/mol. Its IUPAC name is N-[(1R,3S)-3-aminocyclohexyl]benzamide;N-[(1R,3S)-3-[[2,6-bis(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]benzamide;4-chloro-2,6-bis(trifluoromethyl)pyridine;hydrochloride.

Molecular Properties

Compound NameN-[(1R,3S)-3-aminocyclohexyl]benzamide;N-[(1R,3S)-3-[[2,6-bis(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]benzamide;4-chloro-2,6-bis(trifluoromethyl)pyridine;hydrochloride
PubChem CID167626053
Molecular FormulaC40H40Cl2F12N6O2
Molecular Weight935.68 g/mol
Exact Mass934.24
IUPAC NameN-[(1R,3S)-3-aminocyclohexyl]benzamide;N-[(1R,3S)-3-[[2,6-bis(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]benzamide;4-chloro-2,6-bis(trifluoromethyl)pyridine;hydrochloride
SMILESCl.FC(F)(F)c1cc(Cl)cc(C(F)(F)F)n1.N[C@H]1CCC[C@@H](NC(=O)c2ccccc2)C1.O=C(N[C@@H]1CCC[C@H](Nc2cc(C(F)(F)F)nc(C(F)(F)F)c2)C1)c1ccccc1
InChIInChI=1S/C20H19F6N3O.C13H18N2O.C7H2ClF6N.ClH/c21-19(22,23)16-10-15(11-17(29-16)20(24,25)26)27-13-7-4-8-14(9-13)28-18(30)12-5-2-1-3-6-12;14-11-7-4-8-12(9-11)15-13(16)10-5-2-1-3-6-10;8-3-1-4(6(9,10)11)15-5(2-3)7(12,13)14;/h1-3,5-6,10-11,13-14H,4,7-9H2,(H,27,29)(H,28,30);1-3,5-6,11-12H,4,7-9,14H2,(H,15,16);1-2H;1H/t13-,14+;11-,12+;;/m00../s1
InChIKeyCGXSNETWUKGION-GBYPIKRTSA-N
XLogP11.15
TPSA122.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500935.68
LogP ≤ 511.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze N-[(1R,3S)-3-aminocyclohexyl]benzamide;N-[(1R,3S)-3-[[2,6-bis(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]benzamide;4-chloro-2,6-bis(trifluoromethyl)pyridine;hydrochloride with MolForge

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Related Compounds

N-[(1S,3R)-3-aminocyclohexyl]benzamide
CID 70821895
N-[4-[[2,6-bis(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]-4-chlorobenzamide;sulfane
CID 167653712
N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-4-(dimethylamino)benzamide
CID 169084101
N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-(dimethylamino)benzamide
CID 163229236
cis-(1S,3R)-1-N-[2-(trifluoromethyl)quinolin-4-yl]cyclohexane-1,3-diamine
CID 163229626
(1R)-1-N-[2-(trifluoromethyl)quinolin-4-yl]cyclohexane-1,3-diamine
CID 175434661
1-N-(3,5-dichlorophenyl)cyclohexane-1,3-diamine
CID 79458620
3,4-dichloro-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1,2-thiazole-5-carboxamide
CID 163229545
N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2-imino-2-phenylacetamide
CID 163228924
N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2-cyano-1H-pyrazol-2-ium-4-carboxamide
CID 170941455
4-[(3-aminocyclohexyl)amino]benzoic acid
CID 79459514
3-acetamido-N-[4-[[2,6-bis(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]benzamide
CID 163399498

Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S)-3-aminocyclohexyl]benzamide;N-[(1R,3S)-3-[[2,6-bis(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]benzamide;4-chloro-2,6-bis(trifluoromethyl)pyridine;hydrochloride?
The IUPAC name of N-[(1R,3S)-3-aminocyclohexyl]benzamide;N-[(1R,3S)-3-[[2,6-bis(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]benzamide;4-chloro-2,6-bis(trifluoromethyl)pyridine;hydrochloride (CID 167626053) is N-[(1R,3S)-3-aminocyclohexyl]benzamide;N-[(1R,3S)-3-[[2,6-bis(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]benzamide;4-chloro-2,6-bis(trifluoromethyl)pyridine;hydrochloride.
What is the SMILES notation for N-[(1R,3S)-3-aminocyclohexyl]benzamide;N-[(1R,3S)-3-[[2,6-bis(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]benzamide;4-chloro-2,6-bis(trifluoromethyl)pyridine;hydrochloride?
The canonical SMILES for N-[(1R,3S)-3-aminocyclohexyl]benzamide;N-[(1R,3S)-3-[[2,6-bis(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]benzamide;4-chloro-2,6-bis(trifluoromethyl)pyridine;hydrochloride is Cl.FC(F)(F)c1cc(Cl)cc(C(F)(F)F)n1.N[C@H]1CCC[C@@H](NC(=O)c2ccccc2)C1.O=C(N[C@@H]1CCC[C@H](Nc2cc(C(F)(F)F)nc(C(F)(F)F)c2)C1)c1ccccc1.
What is the InChIKey of N-[(1R,3S)-3-aminocyclohexyl]benzamide;N-[(1R,3S)-3-[[2,6-bis(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]benzamide;4-chloro-2,6-bis(trifluoromethyl)pyridine;hydrochloride?
The InChIKey is CGXSNETWUKGION-GBYPIKRTSA-N. The full InChI is InChI=1S/C20H19F6N3O.C13H18N2O.C7H2ClF6N.ClH/c21-19(22,23)16-10-15(11-17(29-16)20(24,25)26)27-13-7-4-8-14(9-13)28-18(30)12-5-2-1-3-6-12;14-11-7-4-8-12(9-11)15-13(16)10-5-2-1-3-6-10;8-3-1-4(6(9,10)11)15-5(2-3)7(12,13)14;/h1-3,5-6,10-11,13-14H,4,7-9H2,(H,27,29)(H,28,30);1-3,5-6,11-12H,4,7-9,14H2,(H,15,16);1-2H;1H/t13-,14+;11-,12+;;/m00../s1.
What are the key properties of N-[(1R,3S)-3-aminocyclohexyl]benzamide;N-[(1R,3S)-3-[[2,6-bis(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]benzamide;4-chloro-2,6-bis(trifluoromethyl)pyridine;hydrochloride?
N-[(1R,3S)-3-aminocyclohexyl]benzamide;N-[(1R,3S)-3-[[2,6-bis(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]benzamide;4-chloro-2,6-bis(trifluoromethyl)pyridine;hydrochloride has a molecular weight of 935.68 g/mol, XLogP of 11.15, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3S)-3-aminocyclohexyl]benzamide;N-[(1R,3S)-3-[[2,6-bis(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]benzamide;4-chloro-2,6-bis(trifluoromethyl)pyridine;hydrochloride is sourced from PubChem (CID 167626053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).