3-amino-N-[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidin-4-yl]propanamide

C28H29F3N6O2 — CID 156502372

About 3-amino-N-[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidin-4-yl]propanamide

3-amino-N-[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidin-4-yl]propanamide (PubChem CID 156502372) has the molecular formula C28H29F3N6O2 and a molecular weight of 538.57 g/mol. Its IUPAC name is 3-amino-N-[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidin-4-yl]propanamide.

Molecular Properties

• Compound Name: 3-amino-N-[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidin-4-yl]propanamide
• PubChem CID: 156502372
• Molecular Formula: C28H29F3N6O2
• Molecular Weight: 538.57 g/mol
• Exact Mass: 538.23
• IUPAC Name: 3-amino-N-[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidin-4-yl]propanamide
• SMILES: CCOc1ncccc1-c1ccc(C2(NC(=O)CCN)CCN(c3ccc(C(F)(F)F)cc3C#N)CC2)cn1
• InChI: InChI=1S/C28H29F3N6O2/c1-2-39-26-22(4-3-13-34-26)23-7-5-21(18-35-23)27(36-25(38)9-12-32)10-14-37(15-11-27)24-8-6-20(28(29,30)31)16-19(24)17-33/h3-8,13,16,18H,2,9-12,14-15,32H2,1H3,(H,36,38)
• InChIKey: NNBIJVXZEFIQAH-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 117.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.57
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidin-4-yl]propanamide?

The IUPAC name of 3-amino-N-[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidin-4-yl]propanamide (CID 156502372) is 3-amino-N-[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidin-4-yl]propanamide.

What is the SMILES notation for 3-amino-N-[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidin-4-yl]propanamide?

The canonical SMILES for 3-amino-N-[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidin-4-yl]propanamide is CCOc1ncccc1-c1ccc(C2(NC(=O)CCN)CCN(c3ccc(C(F)(F)F)cc3C#N)CC2)cn1.

What is the InChIKey of 3-amino-N-[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidin-4-yl]propanamide?

The InChIKey is NNBIJVXZEFIQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N6O2/c1-2-39-26-22(4-3-13-34-26)23-7-5-21(18-35-23)27(36-25(38)9-12-32)10-14-37(15-11-27)24-8-6-20(28(29,30)31)16-19(24)17-33/h3-8,13,16,18H,2,9-12,14-15,32H2,1H3,(H,36,38).

What are the key properties of 3-amino-N-[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidin-4-yl]propanamide?

3-amino-N-[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidin-4-yl]propanamide has a molecular weight of 538.57 g/mol, XLogP of 4.39, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidin-4-yl]propanamide is sourced from PubChem (CID 156502372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).