1-(cyclohexanecarbonyl)-3-(4-fluorophenyl)-4-(3-methylbenzoyl)-5-pyridin-3-ylpyrrolidine-2-carboxylic acid

C31H31FN2O4 — CID 23908759

IUPAC1-(cyclohexanecarbonyl)-3-(4-fluorophenyl)-4-(3-methylbenzoyl)-5-pyridin-3-ylpyrrolidine-2-carboxylic acid
SMILESCc1cccc(C(=O)C2C(c3ccc(F)cc3)C(C(=O)O)N(C(=O)C3CCCCC3)C2c2cccnc2)c1
InChIInChI=1S/C31H31FN2O4/c1-19-7-5-10-22(17-19)29(35)26-25(20-12-14-24(32)15-13-20)28(31(37)38)34(27(26)23-11-6-16-33-18-23)30(36)21-8-3-2-4-9-21/h5-7,10-18,21,25-28H,2-4,8-9H2,1H3,(H,37,38)
InChIKeyDGLKCYPZUOSPEC-UHFFFAOYSA-N
MW514.60 g/mol
LogP5.73
Rot. Bonds6

About 1-(cyclohexanecarbonyl)-3-(4-fluorophenyl)-4-(3-methylbenzoyl)-5-pyridin-3-ylpyrrolidine-2-carboxylic acid

1-(cyclohexanecarbonyl)-3-(4-fluorophenyl)-4-(3-methylbenzoyl)-5-pyridin-3-ylpyrrolidine-2-carboxylic acid (PubChem CID 23908759) has the molecular formula C31H31FN2O4 and a molecular weight of 514.60 g/mol. Its IUPAC name is 1-(cyclohexanecarbonyl)-3-(4-fluorophenyl)-4-(3-methylbenzoyl)-5-pyridin-3-ylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(cyclohexanecarbonyl)-3-(4-fluorophenyl)-4-(3-methylbenzoyl)-5-pyridin-3-ylpyrrolidine-2-carboxylic acid
PubChem CID23908759
Molecular FormulaC31H31FN2O4
Molecular Weight514.60 g/mol
Exact Mass514.23
IUPAC Name1-(cyclohexanecarbonyl)-3-(4-fluorophenyl)-4-(3-methylbenzoyl)-5-pyridin-3-ylpyrrolidine-2-carboxylic acid
SMILESCc1cccc(C(=O)C2C(c3ccc(F)cc3)C(C(=O)O)N(C(=O)C3CCCCC3)C2c2cccnc2)c1
InChIInChI=1S/C31H31FN2O4/c1-19-7-5-10-22(17-19)29(35)26-25(20-12-14-24(32)15-13-20)28(31(37)38)34(27(26)23-11-6-16-33-18-23)30(36)21-8-3-2-4-9-21/h5-7,10-18,21,25-28H,2-4,8-9H2,1H3,(H,37,38)
InChIKeyDGLKCYPZUOSPEC-UHFFFAOYSA-N
XLogP5.73
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.60
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexanecarbonyl)-3-(4-fluorophenyl)-4-(3-methylbenzoyl)-5-pyridin-3-ylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(cyclohexanecarbonyl)-3-(4-fluorophenyl)-4-(3-methylbenzoyl)-5-pyridin-3-ylpyrrolidine-2-carboxylic acid (CID 23908759) is 1-(cyclohexanecarbonyl)-3-(4-fluorophenyl)-4-(3-methylbenzoyl)-5-pyridin-3-ylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(cyclohexanecarbonyl)-3-(4-fluorophenyl)-4-(3-methylbenzoyl)-5-pyridin-3-ylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(cyclohexanecarbonyl)-3-(4-fluorophenyl)-4-(3-methylbenzoyl)-5-pyridin-3-ylpyrrolidine-2-carboxylic acid is Cc1cccc(C(=O)C2C(c3ccc(F)cc3)C(C(=O)O)N(C(=O)C3CCCCC3)C2c2cccnc2)c1.
What is the InChIKey of 1-(cyclohexanecarbonyl)-3-(4-fluorophenyl)-4-(3-methylbenzoyl)-5-pyridin-3-ylpyrrolidine-2-carboxylic acid?
The InChIKey is DGLKCYPZUOSPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN2O4/c1-19-7-5-10-22(17-19)29(35)26-25(20-12-14-24(32)15-13-20)28(31(37)38)34(27(26)23-11-6-16-33-18-23)30(36)21-8-3-2-4-9-21/h5-7,10-18,21,25-28H,2-4,8-9H2,1H3,(H,37,38).
What are the key properties of 1-(cyclohexanecarbonyl)-3-(4-fluorophenyl)-4-(3-methylbenzoyl)-5-pyridin-3-ylpyrrolidine-2-carboxylic acid?
1-(cyclohexanecarbonyl)-3-(4-fluorophenyl)-4-(3-methylbenzoyl)-5-pyridin-3-ylpyrrolidine-2-carboxylic acid has a molecular weight of 514.60 g/mol, XLogP of 5.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexanecarbonyl)-3-(4-fluorophenyl)-4-(3-methylbenzoyl)-5-pyridin-3-ylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 23908759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).