(3S,4R)-4-(2,3-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-1-(furan-2-carbonyl)pyrrolidine-3-carboxamide

C25H25FN2O5 — CID 93152281

About (3S,4R)-4-(2,3-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-1-(furan-2-carbonyl)pyrrolidine-3-carboxamide

(3S,4R)-4-(2,3-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-1-(furan-2-carbonyl)pyrrolidine-3-carboxamide (PubChem CID 93152281) has the molecular formula C25H25FN2O5 and a molecular weight of 452.48 g/mol. Its IUPAC name is (3S,4R)-4-(2,3-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-1-(furan-2-carbonyl)pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S,4R)-4-(2,3-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-1-(furan-2-carbonyl)pyrrolidine-3-carboxamide
• PubChem CID: 93152281
• Molecular Formula: C25H25FN2O5
• Molecular Weight: 452.48 g/mol
• Exact Mass: 452.17
• IUPAC Name: (3S,4R)-4-(2,3-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-1-(furan-2-carbonyl)pyrrolidine-3-carboxamide
• SMILES: COc1cccc([C@@H]2CN(C(=O)c3ccco3)C[C@H]2C(=O)NCc2ccc(F)cc2)c1OC
• InChI: InChI=1S/C25H25FN2O5/c1-31-21-6-3-5-18(23(21)32-2)19-14-28(25(30)22-7-4-12-33-22)15-20(19)24(29)27-13-16-8-10-17(26)11-9-16/h3-12,19-20H,13-15H2,1-2H3,(H,27,29)/t19-,20+/m0/s1
• InChIKey: LTYPRPDXEYTQBI-VQTJNVASSA-N
• XLogP: 3.61
• TPSA: 81.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.48
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(2,3-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-1-(furan-2-carbonyl)pyrrolidine-3-carboxamide?

The IUPAC name of (3S,4R)-4-(2,3-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-1-(furan-2-carbonyl)pyrrolidine-3-carboxamide (CID 93152281) is (3S,4R)-4-(2,3-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-1-(furan-2-carbonyl)pyrrolidine-3-carboxamide.

What is the SMILES notation for (3S,4R)-4-(2,3-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-1-(furan-2-carbonyl)pyrrolidine-3-carboxamide?

The canonical SMILES for (3S,4R)-4-(2,3-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-1-(furan-2-carbonyl)pyrrolidine-3-carboxamide is COc1cccc([C@@H]2CN(C(=O)c3ccco3)C[C@H]2C(=O)NCc2ccc(F)cc2)c1OC.

What is the InChIKey of (3S,4R)-4-(2,3-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-1-(furan-2-carbonyl)pyrrolidine-3-carboxamide?

The InChIKey is LTYPRPDXEYTQBI-VQTJNVASSA-N. The full InChI is InChI=1S/C25H25FN2O5/c1-31-21-6-3-5-18(23(21)32-2)19-14-28(25(30)22-7-4-12-33-22)15-20(19)24(29)27-13-16-8-10-17(26)11-9-16/h3-12,19-20H,13-15H2,1-2H3,(H,27,29)/t19-,20+/m0/s1.

What are the key properties of (3S,4R)-4-(2,3-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-1-(furan-2-carbonyl)pyrrolidine-3-carboxamide?

(3S,4R)-4-(2,3-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-1-(furan-2-carbonyl)pyrrolidine-3-carboxamide has a molecular weight of 452.48 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-4-(2,3-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-1-(furan-2-carbonyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 93152281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).