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

C31H25F2NO4S — CID 23740795

IUPAC1-(3-fluorobenzoyl)-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)c3cccc(F)c3)C2c2sccc2C)c1
InChIInChI=1S/C31H25F2NO4S/c1-17-5-3-6-20(15-17)28(35)25-24(19-9-11-22(32)12-10-19)27(31(37)38)34(26(25)29-18(2)13-14-39-29)30(36)21-7-4-8-23(33)16-21/h3-16,24-27H,1-2H3,(H,37,38)
InChIKeyGUWBHSJTRZCSGG-UHFFFAOYSA-N
MW545.61 g/mol
LogP6.58
Rot. Bonds6

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

1-(3-fluorobenzoyl)-3-(4-fluorophenyl)-4-(3-methylbenzoyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid (PubChem CID 23740795) has the molecular formula C31H25F2NO4S and a molecular weight of 545.61 g/mol. Its IUPAC name is 1-(3-fluorobenzoyl)-3-(4-fluorophenyl)-4-(3-methylbenzoyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(3-fluorobenzoyl)-3-(4-fluorophenyl)-4-(3-methylbenzoyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid
PubChem CID23740795
Molecular FormulaC31H25F2NO4S
Molecular Weight545.61 g/mol
Exact Mass545.15
IUPAC Name1-(3-fluorobenzoyl)-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)c3cccc(F)c3)C2c2sccc2C)c1
InChIInChI=1S/C31H25F2NO4S/c1-17-5-3-6-20(15-17)28(35)25-24(19-9-11-22(32)12-10-19)27(31(37)38)34(26(25)29-18(2)13-14-39-29)30(36)21-7-4-8-23(33)16-21/h3-16,24-27H,1-2H3,(H,37,38)
InChIKeyGUWBHSJTRZCSGG-UHFFFAOYSA-N
XLogP6.58
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.61
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorobenzoyl)-3-(4-fluorophenyl)-4-(3-methylbenzoyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(3-fluorobenzoyl)-3-(4-fluorophenyl)-4-(3-methylbenzoyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid (CID 23740795) is 1-(3-fluorobenzoyl)-3-(4-fluorophenyl)-4-(3-methylbenzoyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(3-fluorobenzoyl)-3-(4-fluorophenyl)-4-(3-methylbenzoyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(3-fluorobenzoyl)-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)c3cccc(F)c3)C2c2sccc2C)c1.
What is the InChIKey of 1-(3-fluorobenzoyl)-3-(4-fluorophenyl)-4-(3-methylbenzoyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid?
The InChIKey is GUWBHSJTRZCSGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25F2NO4S/c1-17-5-3-6-20(15-17)28(35)25-24(19-9-11-22(32)12-10-19)27(31(37)38)34(26(25)29-18(2)13-14-39-29)30(36)21-7-4-8-23(33)16-21/h3-16,24-27H,1-2H3,(H,37,38).
What are the key properties of 1-(3-fluorobenzoyl)-3-(4-fluorophenyl)-4-(3-methylbenzoyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid?
1-(3-fluorobenzoyl)-3-(4-fluorophenyl)-4-(3-methylbenzoyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid has a molecular weight of 545.61 g/mol, XLogP of 6.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorobenzoyl)-3-(4-fluorophenyl)-4-(3-methylbenzoyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 23740795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).