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

C28H31F4N5O2 — CID 156502292

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

N-[2-(dimethylamino)ethyl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[6-(2-methoxy-3-pyridinyl)-3-pyridinyl]piperidine-4-carboxamide (PubChem CID 156502292) has the molecular formula C28H31F4N5O2 and a molecular weight of 545.58 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[6-(2-methoxy-3-pyridinyl)-3-pyridinyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-(dimethylamino)ethyl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[6-(2-methoxy-3-pyridinyl)-3-pyridinyl]piperidine-4-carboxamide
• PubChem CID: 156502292
• Molecular Formula: C28H31F4N5O2
• Molecular Weight: 545.58 g/mol
• Exact Mass: 545.24
• IUPAC Name: N-[2-(dimethylamino)ethyl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[6-(2-methoxy-3-pyridinyl)-3-pyridinyl]piperidine-4-carboxamide
• SMILES: COc1ncccc1-c1ccc(C2(C(=O)NCCN(C)C)CCN(c3ccc(C(F)(F)F)cc3F)CC2)cn1
• InChI: InChI=1S/C28H31F4N5O2/c1-36(2)16-13-34-26(38)27(20-6-8-23(35-18-20)21-5-4-12-33-25(21)39-3)10-14-37(15-11-27)24-9-7-19(17-22(24)29)28(30,31)32/h4-9,12,17-18H,10-11,13-16H2,1-3H3,(H,34,38)
• InChIKey: VXOOSLKVORGVDY-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 70.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.58
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[2-(dimethylamino)ethyl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[6-(2-methoxy-3-pyridinyl)-3-pyridinyl]piperidine-4-carboxamide (CID 156502292) is N-[2-(dimethylamino)ethyl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[6-(2-methoxy-3-pyridinyl)-3-pyridinyl]piperidine-4-carboxamide.

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

The canonical SMILES for N-[2-(dimethylamino)ethyl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[6-(2-methoxy-3-pyridinyl)-3-pyridinyl]piperidine-4-carboxamide is COc1ncccc1-c1ccc(C2(C(=O)NCCN(C)C)CCN(c3ccc(C(F)(F)F)cc3F)CC2)cn1.

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

The InChIKey is VXOOSLKVORGVDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F4N5O2/c1-36(2)16-13-34-26(38)27(20-6-8-23(35-18-20)21-5-4-12-33-25(21)39-3)10-14-37(15-11-27)24-9-7-19(17-22(24)29)28(30,31)32/h4-9,12,17-18H,10-11,13-16H2,1-3H3,(H,34,38).

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

N-[2-(dimethylamino)ethyl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[6-(2-methoxy-3-pyridinyl)-3-pyridinyl]piperidine-4-carboxamide has a molecular weight of 545.58 g/mol, XLogP of 4.53, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(dimethylamino)ethyl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[6-(2-methoxy-3-pyridinyl)-3-pyridinyl]piperidine-4-carboxamide is sourced from PubChem (CID 156502292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).