4-benzoyl-1-(cyclohexanecarbonyl)-N-[(4-fluorophenyl)methyl]-3-(3-nitrophenyl)-5-thiophen-2-ylpyrrolidine-2-carboxamide

C36H34FN3O5S — CID 23913418

IUPAC4-benzoyl-1-(cyclohexanecarbonyl)-N-[(4-fluorophenyl)methyl]-3-(3-nitrophenyl)-5-thiophen-2-ylpyrrolidine-2-carboxamide
SMILESO=C(c1ccccc1)C1C(c2cccc([N+](=O)[O-])c2)C(C(=O)NCc2ccc(F)cc2)N(C(=O)C2CCCCC2)C1c1cccs1
InChIInChI=1S/C36H34FN3O5S/c37-27-18-16-23(17-19-27)22-38-35(42)33-30(26-13-7-14-28(21-26)40(44)45)31(34(41)24-9-3-1-4-10-24)32(29-15-8-20-46-29)39(33)36(43)25-11-5-2-6-12-25/h1,3-4,7-10,13-21,25,30-33H,2,5-6,11-12,22H2,(H,38,42)
InChIKeyBVYOEOMBACVCLE-UHFFFAOYSA-N
MW639.75 g/mol
LogP7.23
Rot. Bonds9

About 4-benzoyl-1-(cyclohexanecarbonyl)-N-[(4-fluorophenyl)methyl]-3-(3-nitrophenyl)-5-thiophen-2-ylpyrrolidine-2-carboxamide

4-benzoyl-1-(cyclohexanecarbonyl)-N-[(4-fluorophenyl)methyl]-3-(3-nitrophenyl)-5-thiophen-2-ylpyrrolidine-2-carboxamide (PubChem CID 23913418) has the molecular formula C36H34FN3O5S and a molecular weight of 639.75 g/mol. Its IUPAC name is 4-benzoyl-1-(cyclohexanecarbonyl)-N-[(4-fluorophenyl)methyl]-3-(3-nitrophenyl)-5-thiophen-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name4-benzoyl-1-(cyclohexanecarbonyl)-N-[(4-fluorophenyl)methyl]-3-(3-nitrophenyl)-5-thiophen-2-ylpyrrolidine-2-carboxamide
PubChem CID23913418
Molecular FormulaC36H34FN3O5S
Molecular Weight639.75 g/mol
Exact Mass639.22
IUPAC Name4-benzoyl-1-(cyclohexanecarbonyl)-N-[(4-fluorophenyl)methyl]-3-(3-nitrophenyl)-5-thiophen-2-ylpyrrolidine-2-carboxamide
SMILESO=C(c1ccccc1)C1C(c2cccc([N+](=O)[O-])c2)C(C(=O)NCc2ccc(F)cc2)N(C(=O)C2CCCCC2)C1c1cccs1
InChIInChI=1S/C36H34FN3O5S/c37-27-18-16-23(17-19-27)22-38-35(42)33-30(26-13-7-14-28(21-26)40(44)45)31(34(41)24-9-3-1-4-10-24)32(29-15-8-20-46-29)39(33)36(43)25-11-5-2-6-12-25/h1,3-4,7-10,13-21,25,30-33H,2,5-6,11-12,22H2,(H,38,42)
InChIKeyBVYOEOMBACVCLE-UHFFFAOYSA-N
XLogP7.23
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.75
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-benzoyl-1-(cyclohexanecarbonyl)-N-[(4-fluorophenyl)methyl]-3-(3-nitrophenyl)-5-thiophen-2-ylpyrrolidine-2-carboxamide?
The IUPAC name of 4-benzoyl-1-(cyclohexanecarbonyl)-N-[(4-fluorophenyl)methyl]-3-(3-nitrophenyl)-5-thiophen-2-ylpyrrolidine-2-carboxamide (CID 23913418) is 4-benzoyl-1-(cyclohexanecarbonyl)-N-[(4-fluorophenyl)methyl]-3-(3-nitrophenyl)-5-thiophen-2-ylpyrrolidine-2-carboxamide.
What is the SMILES notation for 4-benzoyl-1-(cyclohexanecarbonyl)-N-[(4-fluorophenyl)methyl]-3-(3-nitrophenyl)-5-thiophen-2-ylpyrrolidine-2-carboxamide?
The canonical SMILES for 4-benzoyl-1-(cyclohexanecarbonyl)-N-[(4-fluorophenyl)methyl]-3-(3-nitrophenyl)-5-thiophen-2-ylpyrrolidine-2-carboxamide is O=C(c1ccccc1)C1C(c2cccc([N+](=O)[O-])c2)C(C(=O)NCc2ccc(F)cc2)N(C(=O)C2CCCCC2)C1c1cccs1.
What is the InChIKey of 4-benzoyl-1-(cyclohexanecarbonyl)-N-[(4-fluorophenyl)methyl]-3-(3-nitrophenyl)-5-thiophen-2-ylpyrrolidine-2-carboxamide?
The InChIKey is BVYOEOMBACVCLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34FN3O5S/c37-27-18-16-23(17-19-27)22-38-35(42)33-30(26-13-7-14-28(21-26)40(44)45)31(34(41)24-9-3-1-4-10-24)32(29-15-8-20-46-29)39(33)36(43)25-11-5-2-6-12-25/h1,3-4,7-10,13-21,25,30-33H,2,5-6,11-12,22H2,(H,38,42).
What are the key properties of 4-benzoyl-1-(cyclohexanecarbonyl)-N-[(4-fluorophenyl)methyl]-3-(3-nitrophenyl)-5-thiophen-2-ylpyrrolidine-2-carboxamide?
4-benzoyl-1-(cyclohexanecarbonyl)-N-[(4-fluorophenyl)methyl]-3-(3-nitrophenyl)-5-thiophen-2-ylpyrrolidine-2-carboxamide has a molecular weight of 639.75 g/mol, XLogP of 7.23, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzoyl-1-(cyclohexanecarbonyl)-N-[(4-fluorophenyl)methyl]-3-(3-nitrophenyl)-5-thiophen-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 23913418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).