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

C31H23FN2O4S — CID 23790555

IUPAC5-(4-cyanophenyl)-3-(4-fluorophenyl)-4-(3-methylbenzoyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCc1cccc(C(=O)C2C(c3ccc(F)cc3)C(C(=O)O)N(C(=O)c3cccs3)C2c2ccc(C#N)cc2)c1
InChIInChI=1S/C31H23FN2O4S/c1-18-4-2-5-22(16-18)29(35)26-25(20-11-13-23(32)14-12-20)28(31(37)38)34(30(36)24-6-3-15-39-24)27(26)21-9-7-19(17-33)8-10-21/h2-16,25-28H,1H3,(H,37,38)
InChIKeyDOXCGIANZXETDK-UHFFFAOYSA-N
MW538.60 g/mol
LogP6.00
Rot. Bonds6

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

5-(4-cyanophenyl)-3-(4-fluorophenyl)-4-(3-methylbenzoyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 23790555) has the molecular formula C31H23FN2O4S and a molecular weight of 538.60 g/mol. Its IUPAC name is 5-(4-cyanophenyl)-3-(4-fluorophenyl)-4-(3-methylbenzoyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-cyanophenyl)-3-(4-fluorophenyl)-4-(3-methylbenzoyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
PubChem CID23790555
Molecular FormulaC31H23FN2O4S
Molecular Weight538.60 g/mol
Exact Mass538.14
IUPAC Name5-(4-cyanophenyl)-3-(4-fluorophenyl)-4-(3-methylbenzoyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCc1cccc(C(=O)C2C(c3ccc(F)cc3)C(C(=O)O)N(C(=O)c3cccs3)C2c2ccc(C#N)cc2)c1
InChIInChI=1S/C31H23FN2O4S/c1-18-4-2-5-22(16-18)29(35)26-25(20-11-13-23(32)14-12-20)28(31(37)38)34(30(36)24-6-3-15-39-24)27(26)21-9-7-19(17-33)8-10-21/h2-16,25-28H,1H3,(H,37,38)
InChIKeyDOXCGIANZXETDK-UHFFFAOYSA-N
XLogP6.00
TPSA98.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.60
LogP ≤ 56.00
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)-4-(3-methylbenzoyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 5-(4-cyanophenyl)-3-(4-fluorophenyl)-4-(3-methylbenzoyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid (CID 23790555) is 5-(4-cyanophenyl)-3-(4-fluorophenyl)-4-(3-methylbenzoyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 5-(4-cyanophenyl)-3-(4-fluorophenyl)-4-(3-methylbenzoyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 5-(4-cyanophenyl)-3-(4-fluorophenyl)-4-(3-methylbenzoyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid is Cc1cccc(C(=O)C2C(c3ccc(F)cc3)C(C(=O)O)N(C(=O)c3cccs3)C2c2ccc(C#N)cc2)c1.
What is the InChIKey of 5-(4-cyanophenyl)-3-(4-fluorophenyl)-4-(3-methylbenzoyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is DOXCGIANZXETDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23FN2O4S/c1-18-4-2-5-22(16-18)29(35)26-25(20-11-13-23(32)14-12-20)28(31(37)38)34(30(36)24-6-3-15-39-24)27(26)21-9-7-19(17-33)8-10-21/h2-16,25-28H,1H3,(H,37,38).
What are the key properties of 5-(4-cyanophenyl)-3-(4-fluorophenyl)-4-(3-methylbenzoyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid?
5-(4-cyanophenyl)-3-(4-fluorophenyl)-4-(3-methylbenzoyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 538.60 g/mol, XLogP of 6.00, 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)-4-(3-methylbenzoyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 23790555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).