1-benzoyl-3-(4-fluorophenyl)-4-(3-methylbenzoyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid

C31H26FNO4S — CID 23740147

IUPAC1-benzoyl-3-(4-fluorophenyl)-4-(3-methylbenzoyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid
SMILESCc1cccc(C(=O)C2C(c3ccc(F)cc3)C(C(=O)O)N(C(=O)c3ccccc3)C2c2sccc2C)c1
InChIInChI=1S/C31H26FNO4S/c1-18-7-6-10-22(17-18)28(34)25-24(20-11-13-23(32)14-12-20)27(31(36)37)33(26(25)29-19(2)15-16-38-29)30(35)21-8-4-3-5-9-21/h3-17,24-27H,1-2H3,(H,36,37)
InChIKeyABXLYAIOXDMZJX-UHFFFAOYSA-N
MW527.62 g/mol
LogP6.44
Rot. Bonds6

About 1-benzoyl-3-(4-fluorophenyl)-4-(3-methylbenzoyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid

1-benzoyl-3-(4-fluorophenyl)-4-(3-methylbenzoyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid (PubChem CID 23740147) has the molecular formula C31H26FNO4S and a molecular weight of 527.62 g/mol. Its IUPAC name is 1-benzoyl-3-(4-fluorophenyl)-4-(3-methylbenzoyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-benzoyl-3-(4-fluorophenyl)-4-(3-methylbenzoyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid
PubChem CID23740147
Molecular FormulaC31H26FNO4S
Molecular Weight527.62 g/mol
Exact Mass527.16
IUPAC Name1-benzoyl-3-(4-fluorophenyl)-4-(3-methylbenzoyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid
SMILESCc1cccc(C(=O)C2C(c3ccc(F)cc3)C(C(=O)O)N(C(=O)c3ccccc3)C2c2sccc2C)c1
InChIInChI=1S/C31H26FNO4S/c1-18-7-6-10-22(17-18)28(34)25-24(20-11-13-23(32)14-12-20)27(31(36)37)33(26(25)29-19(2)15-16-38-29)30(35)21-8-4-3-5-9-21/h3-17,24-27H,1-2H3,(H,36,37)
InChIKeyABXLYAIOXDMZJX-UHFFFAOYSA-N
XLogP6.44
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.62
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzoyl-3-(4-fluorophenyl)-4-(3-methylbenzoyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-benzoyl-3-(4-fluorophenyl)-4-(3-methylbenzoyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid (CID 23740147) is 1-benzoyl-3-(4-fluorophenyl)-4-(3-methylbenzoyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-benzoyl-3-(4-fluorophenyl)-4-(3-methylbenzoyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-benzoyl-3-(4-fluorophenyl)-4-(3-methylbenzoyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid is Cc1cccc(C(=O)C2C(c3ccc(F)cc3)C(C(=O)O)N(C(=O)c3ccccc3)C2c2sccc2C)c1.
What is the InChIKey of 1-benzoyl-3-(4-fluorophenyl)-4-(3-methylbenzoyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid?
The InChIKey is ABXLYAIOXDMZJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26FNO4S/c1-18-7-6-10-22(17-18)28(34)25-24(20-11-13-23(32)14-12-20)27(31(36)37)33(26(25)29-19(2)15-16-38-29)30(35)21-8-4-3-5-9-21/h3-17,24-27H,1-2H3,(H,36,37).
What are the key properties of 1-benzoyl-3-(4-fluorophenyl)-4-(3-methylbenzoyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid?
1-benzoyl-3-(4-fluorophenyl)-4-(3-methylbenzoyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid has a molecular weight of 527.62 g/mol, XLogP of 6.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzoyl-3-(4-fluorophenyl)-4-(3-methylbenzoyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 23740147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).