5-(4-cyanophenyl)-3-(4-fluorophenyl)-1-(2-methoxyacetyl)-4-(3-methylbenzoyl)pyrrolidine-2-carboxylic acid

C29H25FN2O5 — CID 23967239

IUPAC5-(4-cyanophenyl)-3-(4-fluorophenyl)-1-(2-methoxyacetyl)-4-(3-methylbenzoyl)pyrrolidine-2-carboxylic acid
SMILESCOCC(=O)N1C(C(=O)O)C(c2ccc(F)cc2)C(C(=O)c2cccc(C)c2)C1c1ccc(C#N)cc1
InChIInChI=1S/C29H25FN2O5/c1-17-4-3-5-21(14-17)28(34)25-24(19-10-12-22(30)13-11-19)27(29(35)36)32(23(33)16-37-2)26(25)20-8-6-18(15-31)7-9-20/h3-14,24-27H,16H2,1-2H3,(H,35,36)
InChIKeyPMQHVUUMGLAHMF-UHFFFAOYSA-N
MW500.53 g/mol
LogP4.27
Rot. Bonds7

About 5-(4-cyanophenyl)-3-(4-fluorophenyl)-1-(2-methoxyacetyl)-4-(3-methylbenzoyl)pyrrolidine-2-carboxylic acid

5-(4-cyanophenyl)-3-(4-fluorophenyl)-1-(2-methoxyacetyl)-4-(3-methylbenzoyl)pyrrolidine-2-carboxylic acid (PubChem CID 23967239) has the molecular formula C29H25FN2O5 and a molecular weight of 500.53 g/mol. Its IUPAC name is 5-(4-cyanophenyl)-3-(4-fluorophenyl)-1-(2-methoxyacetyl)-4-(3-methylbenzoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-cyanophenyl)-3-(4-fluorophenyl)-1-(2-methoxyacetyl)-4-(3-methylbenzoyl)pyrrolidine-2-carboxylic acid
PubChem CID23967239
Molecular FormulaC29H25FN2O5
Molecular Weight500.53 g/mol
Exact Mass500.17
IUPAC Name5-(4-cyanophenyl)-3-(4-fluorophenyl)-1-(2-methoxyacetyl)-4-(3-methylbenzoyl)pyrrolidine-2-carboxylic acid
SMILESCOCC(=O)N1C(C(=O)O)C(c2ccc(F)cc2)C(C(=O)c2cccc(C)c2)C1c1ccc(C#N)cc1
InChIInChI=1S/C29H25FN2O5/c1-17-4-3-5-21(14-17)28(34)25-24(19-10-12-22(30)13-11-19)27(29(35)36)32(23(33)16-37-2)26(25)20-8-6-18(15-31)7-9-20/h3-14,24-27H,16H2,1-2H3,(H,35,36)
InChIKeyPMQHVUUMGLAHMF-UHFFFAOYSA-N
XLogP4.27
TPSA107.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.53
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-cyanophenyl)-3-(4-fluorophenyl)-1-(2-methoxyacetyl)-4-(3-methylbenzoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 5-(4-cyanophenyl)-3-(4-fluorophenyl)-1-(2-methoxyacetyl)-4-(3-methylbenzoyl)pyrrolidine-2-carboxylic acid (CID 23967239) is 5-(4-cyanophenyl)-3-(4-fluorophenyl)-1-(2-methoxyacetyl)-4-(3-methylbenzoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 5-(4-cyanophenyl)-3-(4-fluorophenyl)-1-(2-methoxyacetyl)-4-(3-methylbenzoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 5-(4-cyanophenyl)-3-(4-fluorophenyl)-1-(2-methoxyacetyl)-4-(3-methylbenzoyl)pyrrolidine-2-carboxylic acid is COCC(=O)N1C(C(=O)O)C(c2ccc(F)cc2)C(C(=O)c2cccc(C)c2)C1c1ccc(C#N)cc1.
What is the InChIKey of 5-(4-cyanophenyl)-3-(4-fluorophenyl)-1-(2-methoxyacetyl)-4-(3-methylbenzoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is PMQHVUUMGLAHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN2O5/c1-17-4-3-5-21(14-17)28(34)25-24(19-10-12-22(30)13-11-19)27(29(35)36)32(23(33)16-37-2)26(25)20-8-6-18(15-31)7-9-20/h3-14,24-27H,16H2,1-2H3,(H,35,36).
What are the key properties of 5-(4-cyanophenyl)-3-(4-fluorophenyl)-1-(2-methoxyacetyl)-4-(3-methylbenzoyl)pyrrolidine-2-carboxylic acid?
5-(4-cyanophenyl)-3-(4-fluorophenyl)-1-(2-methoxyacetyl)-4-(3-methylbenzoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 500.53 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-cyanophenyl)-3-(4-fluorophenyl)-1-(2-methoxyacetyl)-4-(3-methylbenzoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 23967239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).