3-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-[2-(methylcarbamoyl)cyclopropyl]cyclopentane-1-carboxamide

C30H34F5N3O2 — CID 59049897

About 3-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-[2-(methylcarbamoyl)cyclopropyl]cyclopentane-1-carboxamide

3-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-[2-(methylcarbamoyl)cyclopropyl]cyclopentane-1-carboxamide (PubChem CID 59049897) has the molecular formula C30H34F5N3O2 and a molecular weight of 563.61 g/mol. Its IUPAC name is 3-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-[2-(methylcarbamoyl)cyclopropyl]cyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: 3-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-[2-(methylcarbamoyl)cyclopropyl]cyclopentane-1-carboxamide
• PubChem CID: 59049897
• Molecular Formula: C30H34F5N3O2
• Molecular Weight: 563.61 g/mol
• Exact Mass: 563.26
• IUPAC Name: 3-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-[2-(methylcarbamoyl)cyclopropyl]cyclopentane-1-carboxamide
• SMILES: CNC(=O)C1CC1C1(C(=O)NCc2cc(F)cc(C(F)(F)F)c2)CCC(N2CCC(c3ccc(F)cc3)CC2)C1
• InChI: InChI=1S/C30H34F5N3O2/c1-36-27(39)25-15-26(25)29(28(40)37-17-18-12-21(30(33,34)35)14-23(32)13-18)9-6-24(16-29)38-10-7-20(8-11-38)19-2-4-22(31)5-3-19/h2-5,12-14,20,24-26H,6-11,15-17H2,1H3,(H,36,39)(H,37,40)
• InChIKey: IJCVCGYBKHREJE-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 61.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.61
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-[2-(methylcarbamoyl)cyclopropyl]cyclopentane-1-carboxamide?

The IUPAC name of 3-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-[2-(methylcarbamoyl)cyclopropyl]cyclopentane-1-carboxamide (CID 59049897) is 3-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-[2-(methylcarbamoyl)cyclopropyl]cyclopentane-1-carboxamide.

What is the SMILES notation for 3-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-[2-(methylcarbamoyl)cyclopropyl]cyclopentane-1-carboxamide?

The canonical SMILES for 3-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-[2-(methylcarbamoyl)cyclopropyl]cyclopentane-1-carboxamide is CNC(=O)C1CC1C1(C(=O)NCc2cc(F)cc(C(F)(F)F)c2)CCC(N2CCC(c3ccc(F)cc3)CC2)C1.

What is the InChIKey of 3-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-[2-(methylcarbamoyl)cyclopropyl]cyclopentane-1-carboxamide?

The InChIKey is IJCVCGYBKHREJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F5N3O2/c1-36-27(39)25-15-26(25)29(28(40)37-17-18-12-21(30(33,34)35)14-23(32)13-18)9-6-24(16-29)38-10-7-20(8-11-38)19-2-4-22(31)5-3-19/h2-5,12-14,20,24-26H,6-11,15-17H2,1H3,(H,36,39)(H,37,40).

What are the key properties of 3-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-[2-(methylcarbamoyl)cyclopropyl]cyclopentane-1-carboxamide?

3-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-[2-(methylcarbamoyl)cyclopropyl]cyclopentane-1-carboxamide has a molecular weight of 563.61 g/mol, XLogP of 5.40, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-[2-(methylcarbamoyl)cyclopropyl]cyclopentane-1-carboxamide is sourced from PubChem (CID 59049897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).