N-[3-(3,5-difluorophenyl)-1-hydroxy-1-(4-phenylmethoxypiperidin-2-yl)propan-2-yl]-5-oxo-1-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide

C31H35F2N3O4S — CID 143002691

About N-[3-(3,5-difluorophenyl)-1-hydroxy-1-(4-phenylmethoxypiperidin-2-yl)propan-2-yl]-5-oxo-1-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide

N-[3-(3,5-difluorophenyl)-1-hydroxy-1-(4-phenylmethoxypiperidin-2-yl)propan-2-yl]-5-oxo-1-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide (PubChem CID 143002691) has the molecular formula C31H35F2N3O4S and a molecular weight of 583.70 g/mol. Its IUPAC name is N-[3-(3,5-difluorophenyl)-1-hydroxy-1-(4-phenylmethoxypiperidin-2-yl)propan-2-yl]-5-oxo-1-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-(3,5-difluorophenyl)-1-hydroxy-1-(4-phenylmethoxypiperidin-2-yl)propan-2-yl]-5-oxo-1-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide
• PubChem CID: 143002691
• Molecular Formula: C31H35F2N3O4S
• Molecular Weight: 583.70 g/mol
• Exact Mass: 583.23
• IUPAC Name: N-[3-(3,5-difluorophenyl)-1-hydroxy-1-(4-phenylmethoxypiperidin-2-yl)propan-2-yl]-5-oxo-1-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide
• SMILES: O=C(NC(Cc1cc(F)cc(F)c1)C(O)C1CC(OCc2ccccc2)CCN1)C1CC(=O)N(Cc2cccs2)C1
• InChI: InChI=1S/C31H35F2N3O4S/c32-23-11-21(12-24(33)15-23)13-28(35-31(39)22-14-29(37)36(17-22)18-26-7-4-10-41-26)30(38)27-16-25(8-9-34-27)40-19-20-5-2-1-3-6-20/h1-7,10-12,15,22,25,27-28,30,34,38H,8-9,13-14,16-19H2,(H,35,39)
• InChIKey: ZCEYGPHFSPDXOE-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 90.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.70
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,5-difluorophenyl)-1-hydroxy-1-(4-phenylmethoxypiperidin-2-yl)propan-2-yl]-5-oxo-1-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide?

The IUPAC name of N-[3-(3,5-difluorophenyl)-1-hydroxy-1-(4-phenylmethoxypiperidin-2-yl)propan-2-yl]-5-oxo-1-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide (CID 143002691) is N-[3-(3,5-difluorophenyl)-1-hydroxy-1-(4-phenylmethoxypiperidin-2-yl)propan-2-yl]-5-oxo-1-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide.

What is the SMILES notation for N-[3-(3,5-difluorophenyl)-1-hydroxy-1-(4-phenylmethoxypiperidin-2-yl)propan-2-yl]-5-oxo-1-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide?

The canonical SMILES for N-[3-(3,5-difluorophenyl)-1-hydroxy-1-(4-phenylmethoxypiperidin-2-yl)propan-2-yl]-5-oxo-1-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide is O=C(NC(Cc1cc(F)cc(F)c1)C(O)C1CC(OCc2ccccc2)CCN1)C1CC(=O)N(Cc2cccs2)C1.

What is the InChIKey of N-[3-(3,5-difluorophenyl)-1-hydroxy-1-(4-phenylmethoxypiperidin-2-yl)propan-2-yl]-5-oxo-1-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide?

The InChIKey is ZCEYGPHFSPDXOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F2N3O4S/c32-23-11-21(12-24(33)15-23)13-28(35-31(39)22-14-29(37)36(17-22)18-26-7-4-10-41-26)30(38)27-16-25(8-9-34-27)40-19-20-5-2-1-3-6-20/h1-7,10-12,15,22,25,27-28,30,34,38H,8-9,13-14,16-19H2,(H,35,39).

What are the key properties of N-[3-(3,5-difluorophenyl)-1-hydroxy-1-(4-phenylmethoxypiperidin-2-yl)propan-2-yl]-5-oxo-1-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide?

N-[3-(3,5-difluorophenyl)-1-hydroxy-1-(4-phenylmethoxypiperidin-2-yl)propan-2-yl]-5-oxo-1-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide has a molecular weight of 583.70 g/mol, XLogP of 3.80, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3,5-difluorophenyl)-1-hydroxy-1-(4-phenylmethoxypiperidin-2-yl)propan-2-yl]-5-oxo-1-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 143002691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).