1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[6-(2-methoxy-3-pyridinyl)-3-pyridinyl]-N-[2-(methylamino)ethyl]piperidine-4-carboxamide

C27H29F4N5O2 — CID 156502363

About 1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[6-(2-methoxy-3-pyridinyl)-3-pyridinyl]-N-[2-(methylamino)ethyl]piperidine-4-carboxamide

1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[6-(2-methoxy-3-pyridinyl)-3-pyridinyl]-N-[2-(methylamino)ethyl]piperidine-4-carboxamide (PubChem CID 156502363) has the molecular formula C27H29F4N5O2 and a molecular weight of 531.55 g/mol. Its IUPAC name is 1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[6-(2-methoxy-3-pyridinyl)-3-pyridinyl]-N-[2-(methylamino)ethyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[6-(2-methoxy-3-pyridinyl)-3-pyridinyl]-N-[2-(methylamino)ethyl]piperidine-4-carboxamide
• PubChem CID: 156502363
• Molecular Formula: C27H29F4N5O2
• Molecular Weight: 531.55 g/mol
• Exact Mass: 531.23
• IUPAC Name: 1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[6-(2-methoxy-3-pyridinyl)-3-pyridinyl]-N-[2-(methylamino)ethyl]piperidine-4-carboxamide
• SMILES: CNCCNC(=O)C1(c2ccc(-c3cccnc3OC)nc2)CCN(c2ccc(C(F)(F)F)cc2F)CC1
• InChI: InChI=1S/C27H29F4N5O2/c1-32-12-13-34-25(37)26(19-5-7-22(35-17-19)20-4-3-11-33-24(20)38-2)9-14-36(15-10-26)23-8-6-18(16-21(23)28)27(29,30)31/h3-8,11,16-17,32H,9-10,12-15H2,1-2H3,(H,34,37)
• InChIKey: SSSUMOSKJKFCRV-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 79.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.55
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[6-(2-methoxy-3-pyridinyl)-3-pyridinyl]-N-[2-(methylamino)ethyl]piperidine-4-carboxamide?

The IUPAC name of 1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[6-(2-methoxy-3-pyridinyl)-3-pyridinyl]-N-[2-(methylamino)ethyl]piperidine-4-carboxamide (CID 156502363) is 1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[6-(2-methoxy-3-pyridinyl)-3-pyridinyl]-N-[2-(methylamino)ethyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[6-(2-methoxy-3-pyridinyl)-3-pyridinyl]-N-[2-(methylamino)ethyl]piperidine-4-carboxamide?

The canonical SMILES for 1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[6-(2-methoxy-3-pyridinyl)-3-pyridinyl]-N-[2-(methylamino)ethyl]piperidine-4-carboxamide is CNCCNC(=O)C1(c2ccc(-c3cccnc3OC)nc2)CCN(c2ccc(C(F)(F)F)cc2F)CC1.

What is the InChIKey of 1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[6-(2-methoxy-3-pyridinyl)-3-pyridinyl]-N-[2-(methylamino)ethyl]piperidine-4-carboxamide?

The InChIKey is SSSUMOSKJKFCRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F4N5O2/c1-32-12-13-34-25(37)26(19-5-7-22(35-17-19)20-4-3-11-33-24(20)38-2)9-14-36(15-10-26)23-8-6-18(16-21(23)28)27(29,30)31/h3-8,11,16-17,32H,9-10,12-15H2,1-2H3,(H,34,37).

What are the key properties of 1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[6-(2-methoxy-3-pyridinyl)-3-pyridinyl]-N-[2-(methylamino)ethyl]piperidine-4-carboxamide?

1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[6-(2-methoxy-3-pyridinyl)-3-pyridinyl]-N-[2-(methylamino)ethyl]piperidine-4-carboxamide has a molecular weight of 531.55 g/mol, XLogP of 4.18, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[6-(2-methoxy-3-pyridinyl)-3-pyridinyl]-N-[2-(methylamino)ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 156502363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).