2-[4-[4-[(3-chlorophenyl)carbamoylamino]cyclohexyl]benzoyl]cyclopentane-1-carboxylic acid

C26H29ClN2O4 — CID 69243502

IUPAC2-[4-[4-[(3-chlorophenyl)carbamoylamino]cyclohexyl]benzoyl]cyclopentane-1-carboxylic acid
SMILESO=C(Nc1cccc(Cl)c1)NC1CCC(c2ccc(C(=O)C3CCCC3C(=O)O)cc2)CC1
InChIInChI=1S/C26H29ClN2O4/c27-19-3-1-4-21(15-19)29-26(33)28-20-13-11-17(12-14-20)16-7-9-18(10-8-16)24(30)22-5-2-6-23(22)25(31)32/h1,3-4,7-10,15,17,20,22-23H,2,5-6,11-14H2,(H,31,32)(H2,28,29,33)
InChIKeyKKYDPKSMNBCFMM-UHFFFAOYSA-N
MW468.98 g/mol
LogP5.87
Rot. Bonds6

About 2-[4-[4-[(3-chlorophenyl)carbamoylamino]cyclohexyl]benzoyl]cyclopentane-1-carboxylic acid

2-[4-[4-[(3-chlorophenyl)carbamoylamino]cyclohexyl]benzoyl]cyclopentane-1-carboxylic acid (PubChem CID 69243502) has the molecular formula C26H29ClN2O4 and a molecular weight of 468.98 g/mol. Its IUPAC name is 2-[4-[4-[(3-chlorophenyl)carbamoylamino]cyclohexyl]benzoyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-[4-[4-[(3-chlorophenyl)carbamoylamino]cyclohexyl]benzoyl]cyclopentane-1-carboxylic acid
PubChem CID69243502
Molecular FormulaC26H29ClN2O4
Molecular Weight468.98 g/mol
Exact Mass468.18
IUPAC Name2-[4-[4-[(3-chlorophenyl)carbamoylamino]cyclohexyl]benzoyl]cyclopentane-1-carboxylic acid
SMILESO=C(Nc1cccc(Cl)c1)NC1CCC(c2ccc(C(=O)C3CCCC3C(=O)O)cc2)CC1
InChIInChI=1S/C26H29ClN2O4/c27-19-3-1-4-21(15-19)29-26(33)28-20-13-11-17(12-14-20)16-7-9-18(10-8-16)24(30)22-5-2-6-23(22)25(31)32/h1,3-4,7-10,15,17,20,22-23H,2,5-6,11-14H2,(H,31,32)(H2,28,29,33)
InChIKeyKKYDPKSMNBCFMM-UHFFFAOYSA-N
XLogP5.87
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.98
LogP ≤ 55.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[4-[4-[(3-chlorophenyl)carbamoylamino]cyclohexyl]benzoyl]cyclopentane-1-carboxylic acid with MolForge

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Related Compounds

trans-(1R,2R)-2-[4-[4-[(3-chlorophenyl)carbamoylamino]cyclohexyl]benzoyl]cyclopentane-1-carboxylic acid
CID 24865965
cis-methyl (1R,2S)-2-[4-[4-[(3-chlorophenyl)carbamoylamino]cyclohexyl]benzoyl]cyclopentane-1-carboxylate
CID 69241760
cis-methyl (1S,2R)-2-[4-[4-[(3-chlorophenyl)carbamoylamino]cyclohexyl]benzoyl]cyclopentane-1-carboxylate
CID 69241757
methyl 2-[4-[4-[(3-chlorophenyl)carbamoylamino]cyclohexyl]benzoyl]cyclopentane-1-carboxylate
CID 69241763
2-[(3-chlorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 64818167
1-(3-chlorophenyl)-3-[4-(methylamino)cyclohexyl]urea
CID 79110382
2-[5-[4-[(3-chlorophenyl)carbamoylamino]phenyl]pyridine-2-carbonyl]cyclopentane-1-carboxylic acid
CID 69240310
2-(4-chlorobenzoyl)cyclopentane-1-carboxylic acid
CID 53411598
2-[(3,5-dichlorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 64818045
1-(3-chlorophenyl)-3-[(1S,5R)-9-cyclopentyl-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 1461552
1-(2-carbamothioylcyclopentyl)-3-(3-chlorophenyl)urea
CID 55152530
2-[4-[4-[2-(3-chloroanilino)-1,3-oxazol-5-yl]phenyl]benzoyl]cyclopentane-1-carboxylic acid
CID 66615768

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(3-chlorophenyl)carbamoylamino]cyclohexyl]benzoyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 2-[4-[4-[(3-chlorophenyl)carbamoylamino]cyclohexyl]benzoyl]cyclopentane-1-carboxylic acid (CID 69243502) is 2-[4-[4-[(3-chlorophenyl)carbamoylamino]cyclohexyl]benzoyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-[4-[4-[(3-chlorophenyl)carbamoylamino]cyclohexyl]benzoyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 2-[4-[4-[(3-chlorophenyl)carbamoylamino]cyclohexyl]benzoyl]cyclopentane-1-carboxylic acid is O=C(Nc1cccc(Cl)c1)NC1CCC(c2ccc(C(=O)C3CCCC3C(=O)O)cc2)CC1.
What is the InChIKey of 2-[4-[4-[(3-chlorophenyl)carbamoylamino]cyclohexyl]benzoyl]cyclopentane-1-carboxylic acid?
The InChIKey is KKYDPKSMNBCFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN2O4/c27-19-3-1-4-21(15-19)29-26(33)28-20-13-11-17(12-14-20)16-7-9-18(10-8-16)24(30)22-5-2-6-23(22)25(31)32/h1,3-4,7-10,15,17,20,22-23H,2,5-6,11-14H2,(H,31,32)(H2,28,29,33).
What are the key properties of 2-[4-[4-[(3-chlorophenyl)carbamoylamino]cyclohexyl]benzoyl]cyclopentane-1-carboxylic acid?
2-[4-[4-[(3-chlorophenyl)carbamoylamino]cyclohexyl]benzoyl]cyclopentane-1-carboxylic acid has a molecular weight of 468.98 g/mol, XLogP of 5.87, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(3-chlorophenyl)carbamoylamino]cyclohexyl]benzoyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 69243502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).