(2S)-N-[3-[3,5-bis(trifluoromethyl)phenyl]propyl]-2-(4-fluoro-2-methylphenyl)-4-morpholin-4-ylpiperidine-1-carboxamide

C28H32F7N3O2 — CID 87610808

About (2S)-N-[3-[3,5-bis(trifluoromethyl)phenyl]propyl]-2-(4-fluoro-2-methylphenyl)-4-morpholin-4-ylpiperidine-1-carboxamide

(2S)-N-[3-[3,5-bis(trifluoromethyl)phenyl]propyl]-2-(4-fluoro-2-methylphenyl)-4-morpholin-4-ylpiperidine-1-carboxamide (PubChem CID 87610808) has the molecular formula C28H32F7N3O2 and a molecular weight of 575.57 g/mol. Its IUPAC name is (2S)-N-[3-[3,5-bis(trifluoromethyl)phenyl]propyl]-2-(4-fluoro-2-methylphenyl)-4-morpholin-4-ylpiperidine-1-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[3-[3,5-bis(trifluoromethyl)phenyl]propyl]-2-(4-fluoro-2-methylphenyl)-4-morpholin-4-ylpiperidine-1-carboxamide
• PubChem CID: 87610808
• Molecular Formula: C28H32F7N3O2
• Molecular Weight: 575.57 g/mol
• Exact Mass: 575.24
• IUPAC Name: (2S)-N-[3-[3,5-bis(trifluoromethyl)phenyl]propyl]-2-(4-fluoro-2-methylphenyl)-4-morpholin-4-ylpiperidine-1-carboxamide
• SMILES: Cc1cc(F)ccc1[C@@H]1CC(N2CCOCC2)CCN1C(=O)NCCCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C28H32F7N3O2/c1-18-13-22(29)4-5-24(18)25-17-23(37-9-11-40-12-10-37)6-8-38(25)26(39)36-7-2-3-19-14-20(27(30,31)32)16-21(15-19)28(33,34)35/h4-5,13-16,23,25H,2-3,6-12,17H2,1H3,(H,36,39)/t23?,25-/m0/s1
• InChIKey: PHTUVYFWSCPZFI-YNMFNDETSA-N
• XLogP: 6.35
• TPSA: 44.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.57
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-[3,5-bis(trifluoromethyl)phenyl]propyl]-2-(4-fluoro-2-methylphenyl)-4-morpholin-4-ylpiperidine-1-carboxamide?

The IUPAC name of (2S)-N-[3-[3,5-bis(trifluoromethyl)phenyl]propyl]-2-(4-fluoro-2-methylphenyl)-4-morpholin-4-ylpiperidine-1-carboxamide (CID 87610808) is (2S)-N-[3-[3,5-bis(trifluoromethyl)phenyl]propyl]-2-(4-fluoro-2-methylphenyl)-4-morpholin-4-ylpiperidine-1-carboxamide.

What is the SMILES notation for (2S)-N-[3-[3,5-bis(trifluoromethyl)phenyl]propyl]-2-(4-fluoro-2-methylphenyl)-4-morpholin-4-ylpiperidine-1-carboxamide?

The canonical SMILES for (2S)-N-[3-[3,5-bis(trifluoromethyl)phenyl]propyl]-2-(4-fluoro-2-methylphenyl)-4-morpholin-4-ylpiperidine-1-carboxamide is Cc1cc(F)ccc1[C@@H]1CC(N2CCOCC2)CCN1C(=O)NCCCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of (2S)-N-[3-[3,5-bis(trifluoromethyl)phenyl]propyl]-2-(4-fluoro-2-methylphenyl)-4-morpholin-4-ylpiperidine-1-carboxamide?

The InChIKey is PHTUVYFWSCPZFI-YNMFNDETSA-N. The full InChI is InChI=1S/C28H32F7N3O2/c1-18-13-22(29)4-5-24(18)25-17-23(37-9-11-40-12-10-37)6-8-38(25)26(39)36-7-2-3-19-14-20(27(30,31)32)16-21(15-19)28(33,34)35/h4-5,13-16,23,25H,2-3,6-12,17H2,1H3,(H,36,39)/t23?,25-/m0/s1.

What are the key properties of (2S)-N-[3-[3,5-bis(trifluoromethyl)phenyl]propyl]-2-(4-fluoro-2-methylphenyl)-4-morpholin-4-ylpiperidine-1-carboxamide?

(2S)-N-[3-[3,5-bis(trifluoromethyl)phenyl]propyl]-2-(4-fluoro-2-methylphenyl)-4-morpholin-4-ylpiperidine-1-carboxamide has a molecular weight of 575.57 g/mol, XLogP of 6.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[3-[3,5-bis(trifluoromethyl)phenyl]propyl]-2-(4-fluoro-2-methylphenyl)-4-morpholin-4-ylpiperidine-1-carboxamide is sourced from PubChem (CID 87610808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).