1-[2-cyano-4-(trifluoromethyl)phenyl]-N-[(2S)-1-(dimethylamino)propan-2-yl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidine-4-carboxamide

C31H35F3N6O2 — CID 156502126

About 1-[2-cyano-4-(trifluoromethyl)phenyl]-N-[(2S)-1-(dimethylamino)propan-2-yl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidine-4-carboxamide

1-[2-cyano-4-(trifluoromethyl)phenyl]-N-[(2S)-1-(dimethylamino)propan-2-yl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidine-4-carboxamide (PubChem CID 156502126) has the molecular formula C31H35F3N6O2 and a molecular weight of 580.66 g/mol. Its IUPAC name is 1-[2-cyano-4-(trifluoromethyl)phenyl]-N-[(2S)-1-(dimethylamino)propan-2-yl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[2-cyano-4-(trifluoromethyl)phenyl]-N-[(2S)-1-(dimethylamino)propan-2-yl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidine-4-carboxamide
• PubChem CID: 156502126
• Molecular Formula: C31H35F3N6O2
• Molecular Weight: 580.66 g/mol
• Exact Mass: 580.28
• IUPAC Name: 1-[2-cyano-4-(trifluoromethyl)phenyl]-N-[(2S)-1-(dimethylamino)propan-2-yl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidine-4-carboxamide
• SMILES: CCOc1ncccc1-c1ccc(C2(C(=O)N[C@@H](C)CN(C)C)CCN(c3ccc(C(F)(F)F)cc3C#N)CC2)cn1
• InChI: InChI=1S/C31H35F3N6O2/c1-5-42-28-25(7-6-14-36-28)26-10-8-24(19-37-26)30(29(41)38-21(2)20-39(3)4)12-15-40(16-13-30)27-11-9-23(31(32,33)34)17-22(27)18-35/h6-11,14,17,19,21H,5,12-13,15-16,20H2,1-4H3,(H,38,41)/t21-/m0/s1
• InChIKey: NLXBNQZTOULEFG-NRFANRHFSA-N
• XLogP: 5.04
• TPSA: 94.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.66
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-cyano-4-(trifluoromethyl)phenyl]-N-[(2S)-1-(dimethylamino)propan-2-yl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidine-4-carboxamide?

The IUPAC name of 1-[2-cyano-4-(trifluoromethyl)phenyl]-N-[(2S)-1-(dimethylamino)propan-2-yl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidine-4-carboxamide (CID 156502126) is 1-[2-cyano-4-(trifluoromethyl)phenyl]-N-[(2S)-1-(dimethylamino)propan-2-yl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-[2-cyano-4-(trifluoromethyl)phenyl]-N-[(2S)-1-(dimethylamino)propan-2-yl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidine-4-carboxamide?

The canonical SMILES for 1-[2-cyano-4-(trifluoromethyl)phenyl]-N-[(2S)-1-(dimethylamino)propan-2-yl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidine-4-carboxamide is CCOc1ncccc1-c1ccc(C2(C(=O)N[C@@H](C)CN(C)C)CCN(c3ccc(C(F)(F)F)cc3C#N)CC2)cn1.

What is the InChIKey of 1-[2-cyano-4-(trifluoromethyl)phenyl]-N-[(2S)-1-(dimethylamino)propan-2-yl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidine-4-carboxamide?

The InChIKey is NLXBNQZTOULEFG-NRFANRHFSA-N. The full InChI is InChI=1S/C31H35F3N6O2/c1-5-42-28-25(7-6-14-36-28)26-10-8-24(19-37-26)30(29(41)38-21(2)20-39(3)4)12-15-40(16-13-30)27-11-9-23(31(32,33)34)17-22(27)18-35/h6-11,14,17,19,21H,5,12-13,15-16,20H2,1-4H3,(H,38,41)/t21-/m0/s1.

What are the key properties of 1-[2-cyano-4-(trifluoromethyl)phenyl]-N-[(2S)-1-(dimethylamino)propan-2-yl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidine-4-carboxamide?

1-[2-cyano-4-(trifluoromethyl)phenyl]-N-[(2S)-1-(dimethylamino)propan-2-yl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidine-4-carboxamide has a molecular weight of 580.66 g/mol, XLogP of 5.04, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-cyano-4-(trifluoromethyl)phenyl]-N-[(2S)-1-(dimethylamino)propan-2-yl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidine-4-carboxamide is sourced from PubChem (CID 156502126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).