4-[[4-[1-(2-chlorophenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluorobenzoyl]amino]cyclohexane-1-carboxylic acid

C29H28ClFN2O5 — CID 67015557

IUPAC4-[[4-[1-(2-chlorophenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluorobenzoyl]amino]cyclohexane-1-carboxylic acid
SMILESCn1cc(C(=O)CC(c2ccc(C(=O)NC3CCC(C(=O)O)CC3)c(F)c2)c2ccccc2Cl)ccc1=O
InChIInChI=1S/C29H28ClFN2O5/c1-33-16-19(9-13-27(33)35)26(34)15-23(21-4-2-3-5-24(21)30)18-8-12-22(25(31)14-18)28(36)32-20-10-6-17(7-11-20)29(37)38/h2-5,8-9,12-14,16-17,20,23H,6-7,10-11,15H2,1H3,(H,32,36)(H,37,38)
InChIKeyQVLHEXLVOOTREM-UHFFFAOYSA-N
MW539.00 g/mol
LogP4.96
Rot. Bonds8

About 4-[[4-[1-(2-chlorophenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluorobenzoyl]amino]cyclohexane-1-carboxylic acid

4-[[4-[1-(2-chlorophenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluorobenzoyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 67015557) has the molecular formula C29H28ClFN2O5 and a molecular weight of 539.00 g/mol. Its IUPAC name is 4-[[4-[1-(2-chlorophenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluorobenzoyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[4-[1-(2-chlorophenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluorobenzoyl]amino]cyclohexane-1-carboxylic acid
PubChem CID67015557
Molecular FormulaC29H28ClFN2O5
Molecular Weight539.00 g/mol
Exact Mass538.17
IUPAC Name4-[[4-[1-(2-chlorophenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluorobenzoyl]amino]cyclohexane-1-carboxylic acid
SMILESCn1cc(C(=O)CC(c2ccc(C(=O)NC3CCC(C(=O)O)CC3)c(F)c2)c2ccccc2Cl)ccc1=O
InChIInChI=1S/C29H28ClFN2O5/c1-33-16-19(9-13-27(33)35)26(34)15-23(21-4-2-3-5-24(21)30)18-8-12-22(25(31)14-18)28(36)32-20-10-6-17(7-11-20)29(37)38/h2-5,8-9,12-14,16-17,20,23H,6-7,10-11,15H2,1H3,(H,32,36)(H,37,38)
InChIKeyQVLHEXLVOOTREM-UHFFFAOYSA-N
XLogP4.96
TPSA105.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.00
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[4-[1-(2-chlorophenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluorobenzoyl]amino]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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[1-(2-chlorophenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluorobenzoyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[4-[1-(2-chlorophenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluorobenzoyl]amino]cyclohexane-1-carboxylic acid (CID 67015557) is 4-[[4-[1-(2-chlorophenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluorobenzoyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[4-[1-(2-chlorophenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluorobenzoyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[4-[1-(2-chlorophenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluorobenzoyl]amino]cyclohexane-1-carboxylic acid is Cn1cc(C(=O)CC(c2ccc(C(=O)NC3CCC(C(=O)O)CC3)c(F)c2)c2ccccc2Cl)ccc1=O.
What is the InChIKey of 4-[[4-[1-(2-chlorophenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluorobenzoyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is QVLHEXLVOOTREM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClFN2O5/c1-33-16-19(9-13-27(33)35)26(34)15-23(21-4-2-3-5-24(21)30)18-8-12-22(25(31)14-18)28(36)32-20-10-6-17(7-11-20)29(37)38/h2-5,8-9,12-14,16-17,20,23H,6-7,10-11,15H2,1H3,(H,32,36)(H,37,38).
What are the key properties of 4-[[4-[1-(2-chlorophenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluorobenzoyl]amino]cyclohexane-1-carboxylic acid?
4-[[4-[1-(2-chlorophenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluorobenzoyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 539.00 g/mol, XLogP of 4.96, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[1-(2-chlorophenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluorobenzoyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 67015557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).