N-[2-[[(1S,2R)-2-[2-(4-chlorophenyl)ethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide;1-(3,5-diacetylphenyl)-3-[(2S)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]butan-2-yl]urea

C51H60ClF4N5O5 — CID 158271573

IUPACN-[2-[[(1S,2R)-2-[2-(4-chlorophenyl)ethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide;1-(3,5-diacetylphenyl)-3-[(2S)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]butan-2-yl]urea
SMILESCC(=O)c1cc(NC(=O)N[C@@H](C)CCN2CCC[C@@H](Cc3ccc(F)cc3)C2)cc(C(C)=O)c1.O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@H]1CCCC[C@@H]1CCc1ccc(Cl)cc1
InChIInChI=1S/C27H34FN3O3.C24H26ClF3N2O2/c1-18(29-27(34)30-26-15-23(19(2)32)14-24(16-26)20(3)33)10-12-31-11-4-5-22(17-31)13-21-6-8-25(28)9-7-21;25-20-12-9-16(10-13-20)8-11-17-4-1-2-7-21(17)30-22(31)15-29-23(32)18-5-3-6-19(14-18)24(26,27)28/h6-9,14-16,18,22H,4-5,10-13,17H2,1-3H3,(H2,29,30,34);3,5-6,9-10,12-14,17,21H,1-2,4,7-8,11,15H2,(H,29,32)(H,30,31)/t18-,22-;17-,21+/m01/s1
InChIKeyGJCCAFFWXOPMKG-XCXDCVGJSA-N
MW934.52 g/mol
LogP10.48
Rot. Bonds16

About N-[2-[[(1S,2R)-2-[2-(4-chlorophenyl)ethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide;1-(3,5-diacetylphenyl)-3-[(2S)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]butan-2-yl]urea

N-[2-[[(1S,2R)-2-[2-(4-chlorophenyl)ethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide;1-(3,5-diacetylphenyl)-3-[(2S)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]butan-2-yl]urea (PubChem CID 158271573) has the molecular formula C51H60ClF4N5O5 and a molecular weight of 934.52 g/mol. Its IUPAC name is N-[2-[[(1S,2R)-2-[2-(4-chlorophenyl)ethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide;1-(3,5-diacetylphenyl)-3-[(2S)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]butan-2-yl]urea.

Molecular Properties

Compound NameN-[2-[[(1S,2R)-2-[2-(4-chlorophenyl)ethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide;1-(3,5-diacetylphenyl)-3-[(2S)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]butan-2-yl]urea
PubChem CID158271573
Molecular FormulaC51H60ClF4N5O5
Molecular Weight934.52 g/mol
Exact Mass933.42
IUPAC NameN-[2-[[(1S,2R)-2-[2-(4-chlorophenyl)ethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide;1-(3,5-diacetylphenyl)-3-[(2S)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]butan-2-yl]urea
SMILESCC(=O)c1cc(NC(=O)N[C@@H](C)CCN2CCC[C@@H](Cc3ccc(F)cc3)C2)cc(C(C)=O)c1.O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@H]1CCCC[C@@H]1CCc1ccc(Cl)cc1
InChIInChI=1S/C27H34FN3O3.C24H26ClF3N2O2/c1-18(29-27(34)30-26-15-23(19(2)32)14-24(16-26)20(3)33)10-12-31-11-4-5-22(17-31)13-21-6-8-25(28)9-7-21;25-20-12-9-16(10-13-20)8-11-17-4-1-2-7-21(17)30-22(31)15-29-23(32)18-5-3-6-19(14-18)24(26,27)28/h6-9,14-16,18,22H,4-5,10-13,17H2,1-3H3,(H2,29,30,34);3,5-6,9-10,12-14,17,21H,1-2,4,7-8,11,15H2,(H,29,32)(H,30,31)/t18-,22-;17-,21+/m01/s1
InChIKeyGJCCAFFWXOPMKG-XCXDCVGJSA-N
XLogP10.48
TPSA136.71 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500934.52
LogP ≤ 510.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze N-[2-[[(1S,2R)-2-[2-(4-chlorophenyl)ethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide;1-(3,5-diacetylphenyl)-3-[(2S)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]butan-2-yl]urea with MolForge

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Related Compounds

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CID 22393401
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1-(3-acetylphenyl)-3-[(1R,2S)-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea
CID 11465468
N-(4-chlorophenyl)-4-[2-[(3R)-3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]ethyl]piperazine-1-carboxamide
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N-[2-[[(3R)-1-[2-[1-(4-chlorobenzoyl)piperidin-4-yl]ethyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
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N-[2-[[(1S,2S)-2-aminocyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
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N-[2-oxo-2-[[(3R)-1-[2-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]ethyl]pyrrolidin-3-yl]amino]ethyl]-3-(trifluoromethyl)benzamide
CID 46840540
[N-(3,5-diacetylphenyl)-N'-[3-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]carbamimidoyl]urea
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2,7-dichloro-N-[1-(cycloheptylmethyl)-1-ethylpiperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide;N-[2-oxo-2-[[(1S,2S)-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]cyclohexyl]amino]ethyl]-3-(trifluoromethyl)benzamide
CID 159355380

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(1S,2R)-2-[2-(4-chlorophenyl)ethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide;1-(3,5-diacetylphenyl)-3-[(2S)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]butan-2-yl]urea?
The IUPAC name of N-[2-[[(1S,2R)-2-[2-(4-chlorophenyl)ethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide;1-(3,5-diacetylphenyl)-3-[(2S)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]butan-2-yl]urea (CID 158271573) is N-[2-[[(1S,2R)-2-[2-(4-chlorophenyl)ethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide;1-(3,5-diacetylphenyl)-3-[(2S)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]butan-2-yl]urea.
What is the SMILES notation for N-[2-[[(1S,2R)-2-[2-(4-chlorophenyl)ethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide;1-(3,5-diacetylphenyl)-3-[(2S)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]butan-2-yl]urea?
The canonical SMILES for N-[2-[[(1S,2R)-2-[2-(4-chlorophenyl)ethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide;1-(3,5-diacetylphenyl)-3-[(2S)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]butan-2-yl]urea is CC(=O)c1cc(NC(=O)N[C@@H](C)CCN2CCC[C@@H](Cc3ccc(F)cc3)C2)cc(C(C)=O)c1.O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@H]1CCCC[C@@H]1CCc1ccc(Cl)cc1.
What is the InChIKey of N-[2-[[(1S,2R)-2-[2-(4-chlorophenyl)ethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide;1-(3,5-diacetylphenyl)-3-[(2S)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]butan-2-yl]urea?
The InChIKey is GJCCAFFWXOPMKG-XCXDCVGJSA-N. The full InChI is InChI=1S/C27H34FN3O3.C24H26ClF3N2O2/c1-18(29-27(34)30-26-15-23(19(2)32)14-24(16-26)20(3)33)10-12-31-11-4-5-22(17-31)13-21-6-8-25(28)9-7-21;25-20-12-9-16(10-13-20)8-11-17-4-1-2-7-21(17)30-22(31)15-29-23(32)18-5-3-6-19(14-18)24(26,27)28/h6-9,14-16,18,22H,4-5,10-13,17H2,1-3H3,(H2,29,30,34);3,5-6,9-10,12-14,17,21H,1-2,4,7-8,11,15H2,(H,29,32)(H,30,31)/t18-,22-;17-,21+/m01/s1.
What are the key properties of N-[2-[[(1S,2R)-2-[2-(4-chlorophenyl)ethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide;1-(3,5-diacetylphenyl)-3-[(2S)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]butan-2-yl]urea?
N-[2-[[(1S,2R)-2-[2-(4-chlorophenyl)ethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide;1-(3,5-diacetylphenyl)-3-[(2S)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]butan-2-yl]urea has a molecular weight of 934.52 g/mol, XLogP of 10.48, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(1S,2R)-2-[2-(4-chlorophenyl)ethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide;1-(3,5-diacetylphenyl)-3-[(2S)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]butan-2-yl]urea is sourced from PubChem (CID 158271573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).