4-[5-[[5-chloro-2-(cycloheptylmethylcarbamoyl)phenyl]carbamoyl]-2-cyano-4-methoxyphenoxy]cyclohexane-1-carboxylic acid

C31H36ClN3O6 — CID 167110874

IUPAC4-[5-[[5-chloro-2-(cycloheptylmethylcarbamoyl)phenyl]carbamoyl]-2-cyano-4-methoxyphenoxy]cyclohexane-1-carboxylic acid
SMILESCOc1cc(C#N)c(OC2CCC(C(=O)O)CC2)cc1C(=O)Nc1cc(Cl)ccc1C(=O)NCC1CCCCCC1
InChIInChI=1S/C31H36ClN3O6/c1-40-28-14-21(17-33)27(41-23-11-8-20(9-12-23)31(38)39)16-25(28)30(37)35-26-15-22(32)10-13-24(26)29(36)34-18-19-6-4-2-3-5-7-19/h10,13-16,19-20,23H,2-9,11-12,18H2,1H3,(H,34,36)(H,35,37)(H,38,39)
InChIKeyYSRAAONFQFSAQA-UHFFFAOYSA-N
MW582.10 g/mol
LogP6.19
Rot. Bonds9

About 4-[5-[[5-chloro-2-(cycloheptylmethylcarbamoyl)phenyl]carbamoyl]-2-cyano-4-methoxyphenoxy]cyclohexane-1-carboxylic acid

4-[5-[[5-chloro-2-(cycloheptylmethylcarbamoyl)phenyl]carbamoyl]-2-cyano-4-methoxyphenoxy]cyclohexane-1-carboxylic acid (PubChem CID 167110874) has the molecular formula C31H36ClN3O6 and a molecular weight of 582.10 g/mol. Its IUPAC name is 4-[5-[[5-chloro-2-(cycloheptylmethylcarbamoyl)phenyl]carbamoyl]-2-cyano-4-methoxyphenoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-[[5-chloro-2-(cycloheptylmethylcarbamoyl)phenyl]carbamoyl]-2-cyano-4-methoxyphenoxy]cyclohexane-1-carboxylic acid
PubChem CID167110874
Molecular FormulaC31H36ClN3O6
Molecular Weight582.10 g/mol
Exact Mass581.23
IUPAC Name4-[5-[[5-chloro-2-(cycloheptylmethylcarbamoyl)phenyl]carbamoyl]-2-cyano-4-methoxyphenoxy]cyclohexane-1-carboxylic acid
SMILESCOc1cc(C#N)c(OC2CCC(C(=O)O)CC2)cc1C(=O)Nc1cc(Cl)ccc1C(=O)NCC1CCCCCC1
InChIInChI=1S/C31H36ClN3O6/c1-40-28-14-21(17-33)27(41-23-11-8-20(9-12-23)31(38)39)16-25(28)30(37)35-26-15-22(32)10-13-24(26)29(36)34-18-19-6-4-2-3-5-7-19/h10,13-16,19-20,23H,2-9,11-12,18H2,1H3,(H,34,36)(H,35,37)(H,38,39)
InChIKeyYSRAAONFQFSAQA-UHFFFAOYSA-N
XLogP6.19
TPSA137.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.10
LogP ≤ 56.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[5-[[5-chloro-2-(cycloheptylmethylcarbamoyl)phenyl]carbamoyl]-2-cyano-4-methoxyphenoxy]cyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[5-[[5-chloro-2-[(3-fluoro-3-methylbutan-2-yl)carbamoyl]phenyl]carbamoyl]-2-cyano-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid
CID 167398269
5-chloro-N-(cyclohexylmethyl)-2-methoxybenzamide
CID 2666780
2-[[4-cyano-2-methoxy-5-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoyl]amino]-4-methylbenzoic acid
CID 167111094
4-[[[4-[[(1S)-1-(5-chloro-2-methoxyphenyl)ethyl]amino]-3-cyanobenzoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 138517099
4-[2-cyano-4-fluoro-5-(methylcarbamoyl)phenoxy]cyclohexane-1-carboxylic acid
CID 167111218
4-[2-cyano-4-methoxy-5-[[5-methyl-2-[(4-methylcyclohexyl)carbamoyl]phenyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid
CID 163395375
trans-(1S,2R)-2-[[(5-chloro-2-methoxybenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 108755809
5-chloro-N-(cyclohexylmethyl)-2-fluorobenzamide
CID 60674706
4-[[[6-[[(1R)-1-(5-chloro-2-methoxyphenyl)-2-methoxyethyl]amino]-5-cyanopyridine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 138505219
5-chloro-N-(cyclohexylmethyl)-2-(ethylamino)benzamide
CID 63500418
N-[(2-bromocyclopentyl)methyl]-5-chloro-2-methoxybenzamide
CID 113275434
N-(5-bromo-2-cyanophenyl)-5-chloro-2-methoxybenzamide
CID 104880310

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[5-chloro-2-(cycloheptylmethylcarbamoyl)phenyl]carbamoyl]-2-cyano-4-methoxyphenoxy]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[5-[[5-chloro-2-(cycloheptylmethylcarbamoyl)phenyl]carbamoyl]-2-cyano-4-methoxyphenoxy]cyclohexane-1-carboxylic acid (CID 167110874) is 4-[5-[[5-chloro-2-(cycloheptylmethylcarbamoyl)phenyl]carbamoyl]-2-cyano-4-methoxyphenoxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[5-[[5-chloro-2-(cycloheptylmethylcarbamoyl)phenyl]carbamoyl]-2-cyano-4-methoxyphenoxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[5-[[5-chloro-2-(cycloheptylmethylcarbamoyl)phenyl]carbamoyl]-2-cyano-4-methoxyphenoxy]cyclohexane-1-carboxylic acid is COc1cc(C#N)c(OC2CCC(C(=O)O)CC2)cc1C(=O)Nc1cc(Cl)ccc1C(=O)NCC1CCCCCC1.
What is the InChIKey of 4-[5-[[5-chloro-2-(cycloheptylmethylcarbamoyl)phenyl]carbamoyl]-2-cyano-4-methoxyphenoxy]cyclohexane-1-carboxylic acid?
The InChIKey is YSRAAONFQFSAQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClN3O6/c1-40-28-14-21(17-33)27(41-23-11-8-20(9-12-23)31(38)39)16-25(28)30(37)35-26-15-22(32)10-13-24(26)29(36)34-18-19-6-4-2-3-5-7-19/h10,13-16,19-20,23H,2-9,11-12,18H2,1H3,(H,34,36)(H,35,37)(H,38,39).
What are the key properties of 4-[5-[[5-chloro-2-(cycloheptylmethylcarbamoyl)phenyl]carbamoyl]-2-cyano-4-methoxyphenoxy]cyclohexane-1-carboxylic acid?
4-[5-[[5-chloro-2-(cycloheptylmethylcarbamoyl)phenyl]carbamoyl]-2-cyano-4-methoxyphenoxy]cyclohexane-1-carboxylic acid has a molecular weight of 582.10 g/mol, XLogP of 6.19, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[5-chloro-2-(cycloheptylmethylcarbamoyl)phenyl]carbamoyl]-2-cyano-4-methoxyphenoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 167110874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).