benzamide;N-[2-[[(1S,2S)-2-[(4-chlorophenyl)methyl-methylamino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C31H34ClF3N4O3 — CID 68827109

IUPACbenzamide;N-[2-[[(1S,2S)-2-[(4-chlorophenyl)methyl-methylamino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCN(Cc1ccc(Cl)cc1)[C@H]1CCCC[C@@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1.NC(=O)c1ccccc1
InChIInChI=1S/C24H27ClF3N3O2.C7H7NO/c1-31(15-16-9-11-19(25)12-10-16)21-8-3-2-7-20(21)30-22(32)14-29-23(33)17-5-4-6-18(13-17)24(26,27)28;8-7(9)6-4-2-1-3-5-6/h4-6,9-13,20-21H,2-3,7-8,14-15H2,1H3,(H,29,33)(H,30,32);1-5H,(H2,8,9)/t20-,21-;/m0./s1
InChIKeyDPAOYEPOGKVKHK-GUTACTQSSA-N
MW603.09 g/mol
LogP5.43
Rot. Bonds8

About benzamide;N-[2-[[(1S,2S)-2-[(4-chlorophenyl)methyl-methylamino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

benzamide;N-[2-[[(1S,2S)-2-[(4-chlorophenyl)methyl-methylamino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 68827109) has the molecular formula C31H34ClF3N4O3 and a molecular weight of 603.09 g/mol. Its IUPAC name is benzamide;N-[2-[[(1S,2S)-2-[(4-chlorophenyl)methyl-methylamino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Namebenzamide;N-[2-[[(1S,2S)-2-[(4-chlorophenyl)methyl-methylamino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID68827109
Molecular FormulaC31H34ClF3N4O3
Molecular Weight603.09 g/mol
Exact Mass602.23
IUPAC Namebenzamide;N-[2-[[(1S,2S)-2-[(4-chlorophenyl)methyl-methylamino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCN(Cc1ccc(Cl)cc1)[C@H]1CCCC[C@@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1.NC(=O)c1ccccc1
InChIInChI=1S/C24H27ClF3N3O2.C7H7NO/c1-31(15-16-9-11-19(25)12-10-16)21-8-3-2-7-20(21)30-22(32)14-29-23(33)17-5-4-6-18(13-17)24(26,27)28;8-7(9)6-4-2-1-3-5-6/h4-6,9-13,20-21H,2-3,7-8,14-15H2,1H3,(H,29,33)(H,30,32);1-5H,(H2,8,9)/t20-,21-;/m0./s1
InChIKeyDPAOYEPOGKVKHK-GUTACTQSSA-N
XLogP5.43
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.09
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[[2-[(4-aminobenzoyl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide;benzamide
CID 22143127
N-[2-[[(1S,2R)-2-[(4-chlorobenzoyl)amino]cyclopentyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 10139931
benzamide;N-[2-[[(1S,2R)-2-[(2,4-dimethylphenyl)methylamino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 68828430
N-[2-[[(1S,2S)-2-aminocyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 24801692
N-[2-oxo-2-[[(1S,2R)-2-[(4-phenoxyphenyl)methylamino]cyclohexyl]amino]ethyl]-3-(trifluoromethyl)benzamide
CID 68827384
N-[2-oxo-2-[[2-[(4-propan-2-ylbenzoyl)amino]cyclohexyl]amino]ethyl]-3-(trifluoromethyl)benzamide
CID 22143232
N-[2-oxo-2-[[(1R,2S)-2-[(4-phenylbenzenecarbothioyl)amino]cyclohexyl]amino]ethyl]-3-(trifluoromethyl)benzamide
CID 87590841
N-[(4-carbamoylphenyl)methyl]-N-cyclopropyl-3-(trifluoromethyl)benzamide
CID 38363519
N-[2-[[(3S,4S)-4-hydroxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 59556091
N-[2-[[(1S,2S)-2-[(4-iodobenzoyl)amino]cyclopentyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 142158591
N-[2-[[(1R,2S)-2-[(4-nitrophenyl)methylamino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 10205932
N-[(1R,2R)-2-[benzyl(methyl)amino]cyclohexyl]-2-chloroacetamide
CID 124526886

Frequently Asked Questions

What is the IUPAC name of benzamide;N-[2-[[(1S,2S)-2-[(4-chlorophenyl)methyl-methylamino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of benzamide;N-[2-[[(1S,2S)-2-[(4-chlorophenyl)methyl-methylamino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 68827109) is benzamide;N-[2-[[(1S,2S)-2-[(4-chlorophenyl)methyl-methylamino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for benzamide;N-[2-[[(1S,2S)-2-[(4-chlorophenyl)methyl-methylamino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for benzamide;N-[2-[[(1S,2S)-2-[(4-chlorophenyl)methyl-methylamino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is CN(Cc1ccc(Cl)cc1)[C@H]1CCCC[C@@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1.NC(=O)c1ccccc1.
What is the InChIKey of benzamide;N-[2-[[(1S,2S)-2-[(4-chlorophenyl)methyl-methylamino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is DPAOYEPOGKVKHK-GUTACTQSSA-N. The full InChI is InChI=1S/C24H27ClF3N3O2.C7H7NO/c1-31(15-16-9-11-19(25)12-10-16)21-8-3-2-7-20(21)30-22(32)14-29-23(33)17-5-4-6-18(13-17)24(26,27)28;8-7(9)6-4-2-1-3-5-6/h4-6,9-13,20-21H,2-3,7-8,14-15H2,1H3,(H,29,33)(H,30,32);1-5H,(H2,8,9)/t20-,21-;/m0./s1.
What are the key properties of benzamide;N-[2-[[(1S,2S)-2-[(4-chlorophenyl)methyl-methylamino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
benzamide;N-[2-[[(1S,2S)-2-[(4-chlorophenyl)methyl-methylamino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 603.09 g/mol, XLogP of 5.43, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzamide;N-[2-[[(1S,2S)-2-[(4-chlorophenyl)methyl-methylamino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 68827109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).