2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4S)-3-(4-fluoro-2-methylphenyl)-1-(1-propanoylazetidin-3-yl)piperidin-4-yl]-N,2-dimethylpropanamide

C31H36F7N3O2 — CID 11685903

About 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4S)-3-(4-fluoro-2-methylphenyl)-1-(1-propanoylazetidin-3-yl)piperidin-4-yl]-N,2-dimethylpropanamide

2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4S)-3-(4-fluoro-2-methylphenyl)-1-(1-propanoylazetidin-3-yl)piperidin-4-yl]-N,2-dimethylpropanamide (PubChem CID 11685903) has the molecular formula C31H36F7N3O2 and a molecular weight of 615.63 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4S)-3-(4-fluoro-2-methylphenyl)-1-(1-propanoylazetidin-3-yl)piperidin-4-yl]-N,2-dimethylpropanamide.

Molecular Properties

• Compound Name: 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4S)-3-(4-fluoro-2-methylphenyl)-1-(1-propanoylazetidin-3-yl)piperidin-4-yl]-N,2-dimethylpropanamide
• PubChem CID: 11685903
• Molecular Formula: C31H36F7N3O2
• Molecular Weight: 615.63 g/mol
• Exact Mass: 615.27
• IUPAC Name: 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4S)-3-(4-fluoro-2-methylphenyl)-1-(1-propanoylazetidin-3-yl)piperidin-4-yl]-N,2-dimethylpropanamide
• SMILES: CCC(=O)N1CC(N2CC[C@H](N(C)C(=O)C(C)(C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](c3ccc(F)cc3C)C2)C1
• InChI: InChI=1S/C31H36F7N3O2/c1-6-27(42)41-15-23(16-41)40-10-9-26(25(17-40)24-8-7-22(32)11-18(24)2)39(5)28(43)29(3,4)19-12-20(30(33,34)35)14-21(13-19)31(36,37)38/h7-8,11-14,23,25-26H,6,9-10,15-17H2,1-5H3/t25-,26+/m1/s1
• InChIKey: GACVXRRPHTWPKW-FTJBHMTQSA-N
• XLogP: 6.39
• TPSA: 43.86 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.63
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4S)-3-(4-fluoro-2-methylphenyl)-1-(1-propanoylazetidin-3-yl)piperidin-4-yl]-N,2-dimethylpropanamide?

The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4S)-3-(4-fluoro-2-methylphenyl)-1-(1-propanoylazetidin-3-yl)piperidin-4-yl]-N,2-dimethylpropanamide (CID 11685903) is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4S)-3-(4-fluoro-2-methylphenyl)-1-(1-propanoylazetidin-3-yl)piperidin-4-yl]-N,2-dimethylpropanamide.

What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4S)-3-(4-fluoro-2-methylphenyl)-1-(1-propanoylazetidin-3-yl)piperidin-4-yl]-N,2-dimethylpropanamide?

The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4S)-3-(4-fluoro-2-methylphenyl)-1-(1-propanoylazetidin-3-yl)piperidin-4-yl]-N,2-dimethylpropanamide is CCC(=O)N1CC(N2CC[C@H](N(C)C(=O)C(C)(C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](c3ccc(F)cc3C)C2)C1.

What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4S)-3-(4-fluoro-2-methylphenyl)-1-(1-propanoylazetidin-3-yl)piperidin-4-yl]-N,2-dimethylpropanamide?

The InChIKey is GACVXRRPHTWPKW-FTJBHMTQSA-N. The full InChI is InChI=1S/C31H36F7N3O2/c1-6-27(42)41-15-23(16-41)40-10-9-26(25(17-40)24-8-7-22(32)11-18(24)2)39(5)28(43)29(3,4)19-12-20(30(33,34)35)14-21(13-19)31(36,37)38/h7-8,11-14,23,25-26H,6,9-10,15-17H2,1-5H3/t25-,26+/m1/s1.

What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4S)-3-(4-fluoro-2-methylphenyl)-1-(1-propanoylazetidin-3-yl)piperidin-4-yl]-N,2-dimethylpropanamide?

2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4S)-3-(4-fluoro-2-methylphenyl)-1-(1-propanoylazetidin-3-yl)piperidin-4-yl]-N,2-dimethylpropanamide has a molecular weight of 615.63 g/mol, XLogP of 6.39, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4S)-3-(4-fluoro-2-methylphenyl)-1-(1-propanoylazetidin-3-yl)piperidin-4-yl]-N,2-dimethylpropanamide is sourced from PubChem (CID 11685903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).