4-[[[4-[[(1S)-1-(5-chloro-2-methoxyphenyl)ethyl]amino]-3-cyanobenzoyl]amino]methyl]cyclohexane-1-carboxylic acid

C25H28ClN3O4 — CID 138517099

IUPAC4-[[[4-[[(1S)-1-(5-chloro-2-methoxyphenyl)ethyl]amino]-3-cyanobenzoyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCOc1ccc(Cl)cc1[C@H](C)Nc1ccc(C(=O)NCC2CCC(C(=O)O)CC2)cc1C#N
InChIInChI=1S/C25H28ClN3O4/c1-15(21-12-20(26)8-10-23(21)33-2)29-22-9-7-18(11-19(22)13-27)24(30)28-14-16-3-5-17(6-4-16)25(31)32/h7-12,15-17,29H,3-6,14H2,1-2H3,(H,28,30)(H,31,32)/t15-,16?,17?/m0/s1
InChIKeyVGINPPTVGORTKU-GTPINHCMSA-N
MW469.97 g/mol
LogP5.01
Rot. Bonds8

About 4-[[[4-[[(1S)-1-(5-chloro-2-methoxyphenyl)ethyl]amino]-3-cyanobenzoyl]amino]methyl]cyclohexane-1-carboxylic acid

4-[[[4-[[(1S)-1-(5-chloro-2-methoxyphenyl)ethyl]amino]-3-cyanobenzoyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 138517099) has the molecular formula C25H28ClN3O4 and a molecular weight of 469.97 g/mol. Its IUPAC name is 4-[[[4-[[(1S)-1-(5-chloro-2-methoxyphenyl)ethyl]amino]-3-cyanobenzoyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[[4-[[(1S)-1-(5-chloro-2-methoxyphenyl)ethyl]amino]-3-cyanobenzoyl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID138517099
Molecular FormulaC25H28ClN3O4
Molecular Weight469.97 g/mol
Exact Mass469.18
IUPAC Name4-[[[4-[[(1S)-1-(5-chloro-2-methoxyphenyl)ethyl]amino]-3-cyanobenzoyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCOc1ccc(Cl)cc1[C@H](C)Nc1ccc(C(=O)NCC2CCC(C(=O)O)CC2)cc1C#N
InChIInChI=1S/C25H28ClN3O4/c1-15(21-12-20(26)8-10-23(21)33-2)29-22-9-7-18(11-19(22)13-27)24(30)28-14-16-3-5-17(6-4-16)25(31)32/h7-12,15-17,29H,3-6,14H2,1-2H3,(H,28,30)(H,31,32)/t15-,16?,17?/m0/s1
InChIKeyVGINPPTVGORTKU-GTPINHCMSA-N
XLogP5.01
TPSA111.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.97
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[[4-[1-(5-chloro-2-methoxyphenyl)ethylamino]-3-ethylbenzoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 138505269
4-[[[5-chloro-6-[[(1S)-1-(5-chloro-2-methoxyphenyl)ethyl]amino]pyridine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 138517001
4-[[[6-[[(1R)-1-(5-chloro-2-methoxyphenyl)-2-methoxyethyl]amino]-5-cyanopyridine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 138505219
4-[[[4-[[(1S)-1-(5-chloro-2-ethylphenyl)ethyl]amino]-3-(trifluoromethyl)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 162612047
4-[[[3-cyano-4-[1-(2-ethyl-5-methoxy-4-pyridinyl)ethoxy]benzoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 138504957
4-[[[4-[[(1S)-1-(2-chloro-5-fluorophenyl)ethyl]amino]-3-methylbenzoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 138505060
4-[1-(5-chloro-2-methoxyphenyl)ethylamino]-3-ethylbenzoic acid
CID 138505128
4-[[[4-[[(1S)-1-(2-chloro-5-fluorophenyl)ethyl]amino]-3-(trifluoromethyl)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 138517098
4-[[[5-chloro-6-[[(1S)-1-(5-cyano-2-methoxyphenyl)-2,2-dimethylpropyl]amino]pyridine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 138517164
4-[[[6-[1-[5-bromo-2-(2-methoxyethoxy)phenyl]ethylamino]-5-chloropyridine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 138505235
4-[[[4-[[(1S)-1-(5-cyano-2-methoxyphenyl)ethyl]amino]-3-(trifluoromethyl)benzoyl]amino]methylidene]cyclohexane-1-carboxylic acid
CID 142549804
4-[5-[[5-chloro-2-(cycloheptylmethylcarbamoyl)phenyl]carbamoyl]-2-cyano-4-methoxyphenoxy]cyclohexane-1-carboxylic acid
CID 167110874

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-[[(1S)-1-(5-chloro-2-methoxyphenyl)ethyl]amino]-3-cyanobenzoyl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[[4-[[(1S)-1-(5-chloro-2-methoxyphenyl)ethyl]amino]-3-cyanobenzoyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 138517099) is 4-[[[4-[[(1S)-1-(5-chloro-2-methoxyphenyl)ethyl]amino]-3-cyanobenzoyl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[[4-[[(1S)-1-(5-chloro-2-methoxyphenyl)ethyl]amino]-3-cyanobenzoyl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[[4-[[(1S)-1-(5-chloro-2-methoxyphenyl)ethyl]amino]-3-cyanobenzoyl]amino]methyl]cyclohexane-1-carboxylic acid is COc1ccc(Cl)cc1[C@H](C)Nc1ccc(C(=O)NCC2CCC(C(=O)O)CC2)cc1C#N.
What is the InChIKey of 4-[[[4-[[(1S)-1-(5-chloro-2-methoxyphenyl)ethyl]amino]-3-cyanobenzoyl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is VGINPPTVGORTKU-GTPINHCMSA-N. The full InChI is InChI=1S/C25H28ClN3O4/c1-15(21-12-20(26)8-10-23(21)33-2)29-22-9-7-18(11-19(22)13-27)24(30)28-14-16-3-5-17(6-4-16)25(31)32/h7-12,15-17,29H,3-6,14H2,1-2H3,(H,28,30)(H,31,32)/t15-,16?,17?/m0/s1.
What are the key properties of 4-[[[4-[[(1S)-1-(5-chloro-2-methoxyphenyl)ethyl]amino]-3-cyanobenzoyl]amino]methyl]cyclohexane-1-carboxylic acid?
4-[[[4-[[(1S)-1-(5-chloro-2-methoxyphenyl)ethyl]amino]-3-cyanobenzoyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 469.97 g/mol, XLogP of 5.01, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-[[(1S)-1-(5-chloro-2-methoxyphenyl)ethyl]amino]-3-cyanobenzoyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 138517099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).