1-[2-fluoro-6-phenyl-3-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]benzoyl]pyrrolidine-2-carboxamide

C30H35F4N3O3 — CID 90018803

About 1-[2-fluoro-6-phenyl-3-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]benzoyl]pyrrolidine-2-carboxamide

1-[2-fluoro-6-phenyl-3-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]benzoyl]pyrrolidine-2-carboxamide (PubChem CID 90018803) has the molecular formula C30H35F4N3O3 and a molecular weight of 561.62 g/mol. Its IUPAC name is 1-[2-fluoro-6-phenyl-3-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]benzoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[2-fluoro-6-phenyl-3-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]benzoyl]pyrrolidine-2-carboxamide
• PubChem CID: 90018803
• Molecular Formula: C30H35F4N3O3
• Molecular Weight: 561.62 g/mol
• Exact Mass: 561.26
• IUPAC Name: 1-[2-fluoro-6-phenyl-3-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]benzoyl]pyrrolidine-2-carboxamide
• SMILES: NC(=O)C1CCCN1C(=O)c1c(-c2ccccc2)ccc(OCC2CCN(CC3(C(F)(F)F)CCC3)CC2)c1F
• InChI: InChI=1S/C30H35F4N3O3/c31-26-24(40-18-20-11-16-36(17-12-20)19-29(13-5-14-29)30(32,33)34)10-9-22(21-6-2-1-3-7-21)25(26)28(39)37-15-4-8-23(37)27(35)38/h1-3,6-7,9-10,20,23H,4-5,8,11-19H2,(H2,35,38)
• InChIKey: JIGJNLUCDVSFCR-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 75.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.62
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-6-phenyl-3-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]benzoyl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-[2-fluoro-6-phenyl-3-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]benzoyl]pyrrolidine-2-carboxamide (CID 90018803) is 1-[2-fluoro-6-phenyl-3-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]benzoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[2-fluoro-6-phenyl-3-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]benzoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[2-fluoro-6-phenyl-3-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]benzoyl]pyrrolidine-2-carboxamide is NC(=O)C1CCCN1C(=O)c1c(-c2ccccc2)ccc(OCC2CCN(CC3(C(F)(F)F)CCC3)CC2)c1F.

What is the InChIKey of 1-[2-fluoro-6-phenyl-3-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]benzoyl]pyrrolidine-2-carboxamide?

The InChIKey is JIGJNLUCDVSFCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F4N3O3/c31-26-24(40-18-20-11-16-36(17-12-20)19-29(13-5-14-29)30(32,33)34)10-9-22(21-6-2-1-3-7-21)25(26)28(39)37-15-4-8-23(37)27(35)38/h1-3,6-7,9-10,20,23H,4-5,8,11-19H2,(H2,35,38).

What are the key properties of 1-[2-fluoro-6-phenyl-3-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]benzoyl]pyrrolidine-2-carboxamide?

1-[2-fluoro-6-phenyl-3-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]benzoyl]pyrrolidine-2-carboxamide has a molecular weight of 561.62 g/mol, XLogP of 5.41, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-fluoro-6-phenyl-3-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]benzoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 90018803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).