5-(4-cyanophenyl)-3-(4-fluorophenyl)-2-methyl-4-(3-methylbenzoyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid

C32H25FN2O4S — CID 23791690

IUPAC5-(4-cyanophenyl)-3-(4-fluorophenyl)-2-methyl-4-(3-methylbenzoyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCc1cccc(C(=O)C2C(c3ccc(C#N)cc3)N(C(=O)c3cccs3)C(C)(C(=O)O)C2c2ccc(F)cc2)c1
InChIInChI=1S/C32H25FN2O4S/c1-19-5-3-6-23(17-19)29(36)26-27(21-12-14-24(33)15-13-21)32(2,31(38)39)35(30(37)25-7-4-16-40-25)28(26)22-10-8-20(18-34)9-11-22/h3-17,26-28H,1-2H3,(H,38,39)
InChIKeyBIUHAWORWCAZJF-UHFFFAOYSA-N
MW552.63 g/mol
LogP6.39
Rot. Bonds6

About 5-(4-cyanophenyl)-3-(4-fluorophenyl)-2-methyl-4-(3-methylbenzoyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid

5-(4-cyanophenyl)-3-(4-fluorophenyl)-2-methyl-4-(3-methylbenzoyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 23791690) has the molecular formula C32H25FN2O4S and a molecular weight of 552.63 g/mol. Its IUPAC name is 5-(4-cyanophenyl)-3-(4-fluorophenyl)-2-methyl-4-(3-methylbenzoyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-cyanophenyl)-3-(4-fluorophenyl)-2-methyl-4-(3-methylbenzoyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
PubChem CID23791690
Molecular FormulaC32H25FN2O4S
Molecular Weight552.63 g/mol
Exact Mass552.15
IUPAC Name5-(4-cyanophenyl)-3-(4-fluorophenyl)-2-methyl-4-(3-methylbenzoyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCc1cccc(C(=O)C2C(c3ccc(C#N)cc3)N(C(=O)c3cccs3)C(C)(C(=O)O)C2c2ccc(F)cc2)c1
InChIInChI=1S/C32H25FN2O4S/c1-19-5-3-6-23(17-19)29(36)26-27(21-12-14-24(33)15-13-21)32(2,31(38)39)35(30(37)25-7-4-16-40-25)28(26)22-10-8-20(18-34)9-11-22/h3-17,26-28H,1-2H3,(H,38,39)
InChIKeyBIUHAWORWCAZJF-UHFFFAOYSA-N
XLogP6.39
TPSA98.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.63
LogP ≤ 56.39
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)-2-methyl-4-(3-methylbenzoyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 5-(4-cyanophenyl)-3-(4-fluorophenyl)-2-methyl-4-(3-methylbenzoyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid (CID 23791690) is 5-(4-cyanophenyl)-3-(4-fluorophenyl)-2-methyl-4-(3-methylbenzoyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 5-(4-cyanophenyl)-3-(4-fluorophenyl)-2-methyl-4-(3-methylbenzoyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 5-(4-cyanophenyl)-3-(4-fluorophenyl)-2-methyl-4-(3-methylbenzoyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid is Cc1cccc(C(=O)C2C(c3ccc(C#N)cc3)N(C(=O)c3cccs3)C(C)(C(=O)O)C2c2ccc(F)cc2)c1.
What is the InChIKey of 5-(4-cyanophenyl)-3-(4-fluorophenyl)-2-methyl-4-(3-methylbenzoyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is BIUHAWORWCAZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25FN2O4S/c1-19-5-3-6-23(17-19)29(36)26-27(21-12-14-24(33)15-13-21)32(2,31(38)39)35(30(37)25-7-4-16-40-25)28(26)22-10-8-20(18-34)9-11-22/h3-17,26-28H,1-2H3,(H,38,39).
What are the key properties of 5-(4-cyanophenyl)-3-(4-fluorophenyl)-2-methyl-4-(3-methylbenzoyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid?
5-(4-cyanophenyl)-3-(4-fluorophenyl)-2-methyl-4-(3-methylbenzoyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 552.63 g/mol, XLogP of 6.39, 6 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)-2-methyl-4-(3-methylbenzoyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 23791690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).