3-(4-chlorophenyl)-1-(3-fluorobenzoyl)-5-(2-phenylethenyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide

C31H24ClFN2O3S — CID 23848231

IUPAC3-(4-chlorophenyl)-1-(3-fluorobenzoyl)-5-(2-phenylethenyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
SMILESNC(=O)C1C(c2ccc(Cl)cc2)C(C(=O)c2cccs2)C(C=Cc2ccccc2)N1C(=O)c1cccc(F)c1
InChIInChI=1S/C31H24ClFN2O3S/c32-22-14-12-20(13-15-22)26-27(29(36)25-10-5-17-39-25)24(16-11-19-6-2-1-3-7-19)35(28(26)30(34)37)31(38)21-8-4-9-23(33)18-21/h1-18,24,26-28H,(H2,34,37)
InChIKeyVLBRTBRSMZZTRC-UHFFFAOYSA-N
MW559.06 g/mol
LogP6.22
Rot. Bonds7

About 3-(4-chlorophenyl)-1-(3-fluorobenzoyl)-5-(2-phenylethenyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide

3-(4-chlorophenyl)-1-(3-fluorobenzoyl)-5-(2-phenylethenyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 23848231) has the molecular formula C31H24ClFN2O3S and a molecular weight of 559.06 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-(3-fluorobenzoyl)-5-(2-phenylethenyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-(3-fluorobenzoyl)-5-(2-phenylethenyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
PubChem CID23848231
Molecular FormulaC31H24ClFN2O3S
Molecular Weight559.06 g/mol
Exact Mass558.12
IUPAC Name3-(4-chlorophenyl)-1-(3-fluorobenzoyl)-5-(2-phenylethenyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
SMILESNC(=O)C1C(c2ccc(Cl)cc2)C(C(=O)c2cccs2)C(C=Cc2ccccc2)N1C(=O)c1cccc(F)c1
InChIInChI=1S/C31H24ClFN2O3S/c32-22-14-12-20(13-15-22)26-27(29(36)25-10-5-17-39-25)24(16-11-19-6-2-1-3-7-19)35(28(26)30(34)37)31(38)21-8-4-9-23(33)18-21/h1-18,24,26-28H,(H2,34,37)
InChIKeyVLBRTBRSMZZTRC-UHFFFAOYSA-N
XLogP6.22
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.06
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-(3-fluorobenzoyl)-5-(2-phenylethenyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
The IUPAC name of 3-(4-chlorophenyl)-1-(3-fluorobenzoyl)-5-(2-phenylethenyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide (CID 23848231) is 3-(4-chlorophenyl)-1-(3-fluorobenzoyl)-5-(2-phenylethenyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 3-(4-chlorophenyl)-1-(3-fluorobenzoyl)-5-(2-phenylethenyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 3-(4-chlorophenyl)-1-(3-fluorobenzoyl)-5-(2-phenylethenyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide is NC(=O)C1C(c2ccc(Cl)cc2)C(C(=O)c2cccs2)C(C=Cc2ccccc2)N1C(=O)c1cccc(F)c1.
What is the InChIKey of 3-(4-chlorophenyl)-1-(3-fluorobenzoyl)-5-(2-phenylethenyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
The InChIKey is VLBRTBRSMZZTRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24ClFN2O3S/c32-22-14-12-20(13-15-22)26-27(29(36)25-10-5-17-39-25)24(16-11-19-6-2-1-3-7-19)35(28(26)30(34)37)31(38)21-8-4-9-23(33)18-21/h1-18,24,26-28H,(H2,34,37).
What are the key properties of 3-(4-chlorophenyl)-1-(3-fluorobenzoyl)-5-(2-phenylethenyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
3-(4-chlorophenyl)-1-(3-fluorobenzoyl)-5-(2-phenylethenyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 559.06 g/mol, XLogP of 6.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-(3-fluorobenzoyl)-5-(2-phenylethenyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 23848231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).