1-[2-chloro-4-(trifluoromethyl)phenyl]-4-[5-fluoro-6-(2-methoxy-3-pyridinyl)-3-pyridinyl]-N-[2-(methylamino)ethyl]piperidine-4-carboxamide

C27H28ClF4N5O2 — CID 156502340

About 1-[2-chloro-4-(trifluoromethyl)phenyl]-4-[5-fluoro-6-(2-methoxy-3-pyridinyl)-3-pyridinyl]-N-[2-(methylamino)ethyl]piperidine-4-carboxamide

1-[2-chloro-4-(trifluoromethyl)phenyl]-4-[5-fluoro-6-(2-methoxy-3-pyridinyl)-3-pyridinyl]-N-[2-(methylamino)ethyl]piperidine-4-carboxamide (PubChem CID 156502340) has the molecular formula C27H28ClF4N5O2 and a molecular weight of 566.00 g/mol. Its IUPAC name is 1-[2-chloro-4-(trifluoromethyl)phenyl]-4-[5-fluoro-6-(2-methoxy-3-pyridinyl)-3-pyridinyl]-N-[2-(methylamino)ethyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[2-chloro-4-(trifluoromethyl)phenyl]-4-[5-fluoro-6-(2-methoxy-3-pyridinyl)-3-pyridinyl]-N-[2-(methylamino)ethyl]piperidine-4-carboxamide
• PubChem CID: 156502340
• Molecular Formula: C27H28ClF4N5O2
• Molecular Weight: 566.00 g/mol
• Exact Mass: 565.19
• IUPAC Name: 1-[2-chloro-4-(trifluoromethyl)phenyl]-4-[5-fluoro-6-(2-methoxy-3-pyridinyl)-3-pyridinyl]-N-[2-(methylamino)ethyl]piperidine-4-carboxamide
• SMILES: CNCCNC(=O)C1(c2cnc(-c3cccnc3OC)c(F)c2)CCN(c2ccc(C(F)(F)F)cc2Cl)CC1
• InChI: InChI=1S/C27H28ClF4N5O2/c1-33-10-11-35-25(38)26(18-15-21(29)23(36-16-18)19-4-3-9-34-24(19)39-2)7-12-37(13-8-26)22-6-5-17(14-20(22)28)27(30,31)32/h3-6,9,14-16,33H,7-8,10-13H2,1-2H3,(H,35,38)
• InChIKey: CYVODVCFSABPLB-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 79.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.00
LogP ≤ 5	4.84
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-chloro-4-(trifluoromethyl)phenyl]-4-[5-fluoro-6-(2-methoxy-3-pyridinyl)-3-pyridinyl]-N-[2-(methylamino)ethyl]piperidine-4-carboxamide?

The IUPAC name of 1-[2-chloro-4-(trifluoromethyl)phenyl]-4-[5-fluoro-6-(2-methoxy-3-pyridinyl)-3-pyridinyl]-N-[2-(methylamino)ethyl]piperidine-4-carboxamide (CID 156502340) is 1-[2-chloro-4-(trifluoromethyl)phenyl]-4-[5-fluoro-6-(2-methoxy-3-pyridinyl)-3-pyridinyl]-N-[2-(methylamino)ethyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-[2-chloro-4-(trifluoromethyl)phenyl]-4-[5-fluoro-6-(2-methoxy-3-pyridinyl)-3-pyridinyl]-N-[2-(methylamino)ethyl]piperidine-4-carboxamide?

The canonical SMILES for 1-[2-chloro-4-(trifluoromethyl)phenyl]-4-[5-fluoro-6-(2-methoxy-3-pyridinyl)-3-pyridinyl]-N-[2-(methylamino)ethyl]piperidine-4-carboxamide is CNCCNC(=O)C1(c2cnc(-c3cccnc3OC)c(F)c2)CCN(c2ccc(C(F)(F)F)cc2Cl)CC1.

What is the InChIKey of 1-[2-chloro-4-(trifluoromethyl)phenyl]-4-[5-fluoro-6-(2-methoxy-3-pyridinyl)-3-pyridinyl]-N-[2-(methylamino)ethyl]piperidine-4-carboxamide?

The InChIKey is CYVODVCFSABPLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClF4N5O2/c1-33-10-11-35-25(38)26(18-15-21(29)23(36-16-18)19-4-3-9-34-24(19)39-2)7-12-37(13-8-26)22-6-5-17(14-20(22)28)27(30,31)32/h3-6,9,14-16,33H,7-8,10-13H2,1-2H3,(H,35,38).

What are the key properties of 1-[2-chloro-4-(trifluoromethyl)phenyl]-4-[5-fluoro-6-(2-methoxy-3-pyridinyl)-3-pyridinyl]-N-[2-(methylamino)ethyl]piperidine-4-carboxamide?

1-[2-chloro-4-(trifluoromethyl)phenyl]-4-[5-fluoro-6-(2-methoxy-3-pyridinyl)-3-pyridinyl]-N-[2-(methylamino)ethyl]piperidine-4-carboxamide has a molecular weight of 566.00 g/mol, XLogP of 4.84, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-chloro-4-(trifluoromethyl)phenyl]-4-[5-fluoro-6-(2-methoxy-3-pyridinyl)-3-pyridinyl]-N-[2-(methylamino)ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 156502340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).