5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(2-cyclopentylacetyl)benzoic acid

C27H25ClN2O4 — CID 53385731

IUPAC5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(2-cyclopentylacetyl)benzoic acid
SMILESCN(c1ccc(Cl)cc1)c1ccc(C(=O)c2ccc(C(=O)CC3CCCC3)c(C(=O)O)c2)nc1
InChIInChI=1S/C27H25ClN2O4/c1-30(20-9-7-19(28)8-10-20)21-11-13-24(29-16-21)26(32)18-6-12-22(23(15-18)27(33)34)25(31)14-17-4-2-3-5-17/h6-13,15-17H,2-5,14H2,1H3,(H,33,34)
InChIKeyMNFCKECRJRKXEK-UHFFFAOYSA-N
MW476.96 g/mol
LogP6.20
Rot. Bonds8

About 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(2-cyclopentylacetyl)benzoic acid

5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(2-cyclopentylacetyl)benzoic acid (PubChem CID 53385731) has the molecular formula C27H25ClN2O4 and a molecular weight of 476.96 g/mol. Its IUPAC name is 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(2-cyclopentylacetyl)benzoic acid.

Molecular Properties

Compound Name5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(2-cyclopentylacetyl)benzoic acid
PubChem CID53385731
Molecular FormulaC27H25ClN2O4
Molecular Weight476.96 g/mol
Exact Mass476.15
IUPAC Name5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(2-cyclopentylacetyl)benzoic acid
SMILESCN(c1ccc(Cl)cc1)c1ccc(C(=O)c2ccc(C(=O)CC3CCCC3)c(C(=O)O)c2)nc1
InChIInChI=1S/C27H25ClN2O4/c1-30(20-9-7-19(28)8-10-20)21-11-13-24(29-16-21)26(32)18-6-12-22(23(15-18)27(33)34)25(31)14-17-4-2-3-5-17/h6-13,15-17H,2-5,14H2,1H3,(H,33,34)
InChIKeyMNFCKECRJRKXEK-UHFFFAOYSA-N
XLogP6.20
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.96
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(2-cyclopentylacetyl)benzoic acid?
The IUPAC name of 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(2-cyclopentylacetyl)benzoic acid (CID 53385731) is 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(2-cyclopentylacetyl)benzoic acid.
What is the SMILES notation for 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(2-cyclopentylacetyl)benzoic acid?
The canonical SMILES for 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(2-cyclopentylacetyl)benzoic acid is CN(c1ccc(Cl)cc1)c1ccc(C(=O)c2ccc(C(=O)CC3CCCC3)c(C(=O)O)c2)nc1.
What is the InChIKey of 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(2-cyclopentylacetyl)benzoic acid?
The InChIKey is MNFCKECRJRKXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN2O4/c1-30(20-9-7-19(28)8-10-20)21-11-13-24(29-16-21)26(32)18-6-12-22(23(15-18)27(33)34)25(31)14-17-4-2-3-5-17/h6-13,15-17H,2-5,14H2,1H3,(H,33,34).
What are the key properties of 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(2-cyclopentylacetyl)benzoic acid?
5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(2-cyclopentylacetyl)benzoic acid has a molecular weight of 476.96 g/mol, XLogP of 6.20, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(2-cyclopentylacetyl)benzoic acid is sourced from PubChem (CID 53385731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).