4-[[4-[1-(2-chlorophenyl)-3-(5-methyl-6-oxo-1H-pyridin-3-yl)-3-oxopropyl]-2-fluorobenzoyl]amino]cyclohexane-1-carboxylic acid

C29H28ClFN2O5 — CID 66666694

IUPAC4-[[4-[1-(2-chlorophenyl)-3-(5-methyl-6-oxo-1H-pyridin-3-yl)-3-oxopropyl]-2-fluorobenzoyl]amino]cyclohexane-1-carboxylic acid
SMILESCc1cc(C(=O)CC(c2ccc(C(=O)NC3CCC(C(=O)O)CC3)c(F)c2)c2ccccc2Cl)c[nH]c1=O
InChIInChI=1S/C29H28ClFN2O5/c1-16-12-19(15-32-27(16)35)26(34)14-23(21-4-2-3-5-24(21)30)18-8-11-22(25(31)13-18)28(36)33-20-9-6-17(7-10-20)29(37)38/h2-5,8,11-13,15,17,20,23H,6-7,9-10,14H2,1H3,(H,32,35)(H,33,36)(H,37,38)
InChIKeyHYOCJZIVJFQTAD-UHFFFAOYSA-N
MW539.00 g/mol
LogP5.25
Rot. Bonds8

About 4-[[4-[1-(2-chlorophenyl)-3-(5-methyl-6-oxo-1H-pyridin-3-yl)-3-oxopropyl]-2-fluorobenzoyl]amino]cyclohexane-1-carboxylic acid

4-[[4-[1-(2-chlorophenyl)-3-(5-methyl-6-oxo-1H-pyridin-3-yl)-3-oxopropyl]-2-fluorobenzoyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 66666694) has the molecular formula C29H28ClFN2O5 and a molecular weight of 539.00 g/mol. Its IUPAC name is 4-[[4-[1-(2-chlorophenyl)-3-(5-methyl-6-oxo-1H-pyridin-3-yl)-3-oxopropyl]-2-fluorobenzoyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[4-[1-(2-chlorophenyl)-3-(5-methyl-6-oxo-1H-pyridin-3-yl)-3-oxopropyl]-2-fluorobenzoyl]amino]cyclohexane-1-carboxylic acid
PubChem CID66666694
Molecular FormulaC29H28ClFN2O5
Molecular Weight539.00 g/mol
Exact Mass538.17
IUPAC Name4-[[4-[1-(2-chlorophenyl)-3-(5-methyl-6-oxo-1H-pyridin-3-yl)-3-oxopropyl]-2-fluorobenzoyl]amino]cyclohexane-1-carboxylic acid
SMILESCc1cc(C(=O)CC(c2ccc(C(=O)NC3CCC(C(=O)O)CC3)c(F)c2)c2ccccc2Cl)c[nH]c1=O
InChIInChI=1S/C29H28ClFN2O5/c1-16-12-19(15-32-27(16)35)26(34)14-23(21-4-2-3-5-24(21)30)18-8-11-22(25(31)13-18)28(36)33-20-9-6-17(7-10-20)29(37)38/h2-5,8,11-13,15,17,20,23H,6-7,9-10,14H2,1H3,(H,32,35)(H,33,36)(H,37,38)
InChIKeyHYOCJZIVJFQTAD-UHFFFAOYSA-N
XLogP5.25
TPSA116.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.00
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[1-(2-chlorophenyl)-3-(5-methyl-6-oxo-1H-pyridin-3-yl)-3-oxopropyl]-2-fluorobenzoyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[4-[1-(2-chlorophenyl)-3-(5-methyl-6-oxo-1H-pyridin-3-yl)-3-oxopropyl]-2-fluorobenzoyl]amino]cyclohexane-1-carboxylic acid (CID 66666694) is 4-[[4-[1-(2-chlorophenyl)-3-(5-methyl-6-oxo-1H-pyridin-3-yl)-3-oxopropyl]-2-fluorobenzoyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[4-[1-(2-chlorophenyl)-3-(5-methyl-6-oxo-1H-pyridin-3-yl)-3-oxopropyl]-2-fluorobenzoyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[4-[1-(2-chlorophenyl)-3-(5-methyl-6-oxo-1H-pyridin-3-yl)-3-oxopropyl]-2-fluorobenzoyl]amino]cyclohexane-1-carboxylic acid is Cc1cc(C(=O)CC(c2ccc(C(=O)NC3CCC(C(=O)O)CC3)c(F)c2)c2ccccc2Cl)c[nH]c1=O.
What is the InChIKey of 4-[[4-[1-(2-chlorophenyl)-3-(5-methyl-6-oxo-1H-pyridin-3-yl)-3-oxopropyl]-2-fluorobenzoyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is HYOCJZIVJFQTAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClFN2O5/c1-16-12-19(15-32-27(16)35)26(34)14-23(21-4-2-3-5-24(21)30)18-8-11-22(25(31)13-18)28(36)33-20-9-6-17(7-10-20)29(37)38/h2-5,8,11-13,15,17,20,23H,6-7,9-10,14H2,1H3,(H,32,35)(H,33,36)(H,37,38).
What are the key properties of 4-[[4-[1-(2-chlorophenyl)-3-(5-methyl-6-oxo-1H-pyridin-3-yl)-3-oxopropyl]-2-fluorobenzoyl]amino]cyclohexane-1-carboxylic acid?
4-[[4-[1-(2-chlorophenyl)-3-(5-methyl-6-oxo-1H-pyridin-3-yl)-3-oxopropyl]-2-fluorobenzoyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 539.00 g/mol, XLogP of 5.25, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[1-(2-chlorophenyl)-3-(5-methyl-6-oxo-1H-pyridin-3-yl)-3-oxopropyl]-2-fluorobenzoyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 66666694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).