5-(4-cyanophenyl)-3-(4-fluorophenyl)-1-[(4-fluorophenyl)carbamoyl]-2-methyl-4-(3-methylbenzoyl)pyrrolidine-2-carboxylic acid

C34H27F2N3O4 — CID 23765876

IUPAC5-(4-cyanophenyl)-3-(4-fluorophenyl)-1-[(4-fluorophenyl)carbamoyl]-2-methyl-4-(3-methylbenzoyl)pyrrolidine-2-carboxylic acid
SMILESCc1cccc(C(=O)C2C(c3ccc(C#N)cc3)N(C(=O)Nc3ccc(F)cc3)C(C)(C(=O)O)C2c2ccc(F)cc2)c1
InChIInChI=1S/C34H27F2N3O4/c1-20-4-3-5-24(18-20)31(40)28-29(22-10-12-25(35)13-11-22)34(2,32(41)42)39(30(28)23-8-6-21(19-37)7-9-23)33(43)38-27-16-14-26(36)15-17-27/h3-18,28-30H,1-2H3,(H,38,43)(H,41,42)
InChIKeyHKEXHFNAOJEPLT-UHFFFAOYSA-N
MW579.60 g/mol
LogP6.86
Rot. Bonds6

About 5-(4-cyanophenyl)-3-(4-fluorophenyl)-1-[(4-fluorophenyl)carbamoyl]-2-methyl-4-(3-methylbenzoyl)pyrrolidine-2-carboxylic acid

5-(4-cyanophenyl)-3-(4-fluorophenyl)-1-[(4-fluorophenyl)carbamoyl]-2-methyl-4-(3-methylbenzoyl)pyrrolidine-2-carboxylic acid (PubChem CID 23765876) has the molecular formula C34H27F2N3O4 and a molecular weight of 579.60 g/mol. Its IUPAC name is 5-(4-cyanophenyl)-3-(4-fluorophenyl)-1-[(4-fluorophenyl)carbamoyl]-2-methyl-4-(3-methylbenzoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-cyanophenyl)-3-(4-fluorophenyl)-1-[(4-fluorophenyl)carbamoyl]-2-methyl-4-(3-methylbenzoyl)pyrrolidine-2-carboxylic acid
PubChem CID23765876
Molecular FormulaC34H27F2N3O4
Molecular Weight579.60 g/mol
Exact Mass579.20
IUPAC Name5-(4-cyanophenyl)-3-(4-fluorophenyl)-1-[(4-fluorophenyl)carbamoyl]-2-methyl-4-(3-methylbenzoyl)pyrrolidine-2-carboxylic acid
SMILESCc1cccc(C(=O)C2C(c3ccc(C#N)cc3)N(C(=O)Nc3ccc(F)cc3)C(C)(C(=O)O)C2c2ccc(F)cc2)c1
InChIInChI=1S/C34H27F2N3O4/c1-20-4-3-5-24(18-20)31(40)28-29(22-10-12-25(35)13-11-22)34(2,32(41)42)39(30(28)23-8-6-21(19-37)7-9-23)33(43)38-27-16-14-26(36)15-17-27/h3-18,28-30H,1-2H3,(H,38,43)(H,41,42)
InChIKeyHKEXHFNAOJEPLT-UHFFFAOYSA-N
XLogP6.86
TPSA110.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.60
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-cyanophenyl)-3-(4-fluorophenyl)-1-[(4-fluorophenyl)carbamoyl]-2-methyl-4-(3-methylbenzoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 5-(4-cyanophenyl)-3-(4-fluorophenyl)-1-[(4-fluorophenyl)carbamoyl]-2-methyl-4-(3-methylbenzoyl)pyrrolidine-2-carboxylic acid (CID 23765876) is 5-(4-cyanophenyl)-3-(4-fluorophenyl)-1-[(4-fluorophenyl)carbamoyl]-2-methyl-4-(3-methylbenzoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 5-(4-cyanophenyl)-3-(4-fluorophenyl)-1-[(4-fluorophenyl)carbamoyl]-2-methyl-4-(3-methylbenzoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 5-(4-cyanophenyl)-3-(4-fluorophenyl)-1-[(4-fluorophenyl)carbamoyl]-2-methyl-4-(3-methylbenzoyl)pyrrolidine-2-carboxylic acid is Cc1cccc(C(=O)C2C(c3ccc(C#N)cc3)N(C(=O)Nc3ccc(F)cc3)C(C)(C(=O)O)C2c2ccc(F)cc2)c1.
What is the InChIKey of 5-(4-cyanophenyl)-3-(4-fluorophenyl)-1-[(4-fluorophenyl)carbamoyl]-2-methyl-4-(3-methylbenzoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is HKEXHFNAOJEPLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27F2N3O4/c1-20-4-3-5-24(18-20)31(40)28-29(22-10-12-25(35)13-11-22)34(2,32(41)42)39(30(28)23-8-6-21(19-37)7-9-23)33(43)38-27-16-14-26(36)15-17-27/h3-18,28-30H,1-2H3,(H,38,43)(H,41,42).
What are the key properties of 5-(4-cyanophenyl)-3-(4-fluorophenyl)-1-[(4-fluorophenyl)carbamoyl]-2-methyl-4-(3-methylbenzoyl)pyrrolidine-2-carboxylic acid?
5-(4-cyanophenyl)-3-(4-fluorophenyl)-1-[(4-fluorophenyl)carbamoyl]-2-methyl-4-(3-methylbenzoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 579.60 g/mol, XLogP of 6.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-cyanophenyl)-3-(4-fluorophenyl)-1-[(4-fluorophenyl)carbamoyl]-2-methyl-4-(3-methylbenzoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 23765876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).