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

C32H28FNO4S — CID 23734485

IUPAC1-benzoyl-3-(4-fluorophenyl)-2-methyl-4-(3-methylbenzoyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid
SMILESCc1cccc(C(=O)C2C(c3sccc3C)N(C(=O)c3ccccc3)C(C)(C(=O)O)C2c2ccc(F)cc2)c1
InChIInChI=1S/C32H28FNO4S/c1-19-8-7-11-23(18-19)28(35)25-26(21-12-14-24(33)15-13-21)32(3,31(37)38)34(27(25)29-20(2)16-17-39-29)30(36)22-9-5-4-6-10-22/h4-18,25-27H,1-3H3,(H,37,38)
InChIKeySUNJDHKTFVDLGK-UHFFFAOYSA-N
MW541.64 g/mol
LogP6.83
Rot. Bonds6

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

1-benzoyl-3-(4-fluorophenyl)-2-methyl-4-(3-methylbenzoyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid (PubChem CID 23734485) has the molecular formula C32H28FNO4S and a molecular weight of 541.64 g/mol. Its IUPAC name is 1-benzoyl-3-(4-fluorophenyl)-2-methyl-4-(3-methylbenzoyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-benzoyl-3-(4-fluorophenyl)-2-methyl-4-(3-methylbenzoyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid
PubChem CID23734485
Molecular FormulaC32H28FNO4S
Molecular Weight541.64 g/mol
Exact Mass541.17
IUPAC Name1-benzoyl-3-(4-fluorophenyl)-2-methyl-4-(3-methylbenzoyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid
SMILESCc1cccc(C(=O)C2C(c3sccc3C)N(C(=O)c3ccccc3)C(C)(C(=O)O)C2c2ccc(F)cc2)c1
InChIInChI=1S/C32H28FNO4S/c1-19-8-7-11-23(18-19)28(35)25-26(21-12-14-24(33)15-13-21)32(3,31(37)38)34(27(25)29-20(2)16-17-39-29)30(36)22-9-5-4-6-10-22/h4-18,25-27H,1-3H3,(H,37,38)
InChIKeySUNJDHKTFVDLGK-UHFFFAOYSA-N
XLogP6.83
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.64
LogP ≤ 56.83
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)-2-methyl-4-(3-methylbenzoyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-benzoyl-3-(4-fluorophenyl)-2-methyl-4-(3-methylbenzoyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid (CID 23734485) is 1-benzoyl-3-(4-fluorophenyl)-2-methyl-4-(3-methylbenzoyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-benzoyl-3-(4-fluorophenyl)-2-methyl-4-(3-methylbenzoyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-benzoyl-3-(4-fluorophenyl)-2-methyl-4-(3-methylbenzoyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid is Cc1cccc(C(=O)C2C(c3sccc3C)N(C(=O)c3ccccc3)C(C)(C(=O)O)C2c2ccc(F)cc2)c1.
What is the InChIKey of 1-benzoyl-3-(4-fluorophenyl)-2-methyl-4-(3-methylbenzoyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid?
The InChIKey is SUNJDHKTFVDLGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28FNO4S/c1-19-8-7-11-23(18-19)28(35)25-26(21-12-14-24(33)15-13-21)32(3,31(37)38)34(27(25)29-20(2)16-17-39-29)30(36)22-9-5-4-6-10-22/h4-18,25-27H,1-3H3,(H,37,38).
What are the key properties of 1-benzoyl-3-(4-fluorophenyl)-2-methyl-4-(3-methylbenzoyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid?
1-benzoyl-3-(4-fluorophenyl)-2-methyl-4-(3-methylbenzoyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid has a molecular weight of 541.64 g/mol, XLogP of 6.83, 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)-2-methyl-4-(3-methylbenzoyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 23734485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).