[(3R)-1-methylpyrrolidin-3-yl] N-[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidin-4-yl]carbamate

C31H33F3N6O3 — CID 156502615

About [(3R)-1-methylpyrrolidin-3-yl] N-[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidin-4-yl]carbamate

[(3R)-1-methylpyrrolidin-3-yl] N-[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidin-4-yl]carbamate (PubChem CID 156502615) has the molecular formula C31H33F3N6O3 and a molecular weight of 594.64 g/mol. Its IUPAC name is [(3R)-1-methylpyrrolidin-3-yl] N-[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidin-4-yl]carbamate.

Molecular Properties

• Compound Name: [(3R)-1-methylpyrrolidin-3-yl] N-[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidin-4-yl]carbamate
• PubChem CID: 156502615
• Molecular Formula: C31H33F3N6O3
• Molecular Weight: 594.64 g/mol
• Exact Mass: 594.26
• IUPAC Name: [(3R)-1-methylpyrrolidin-3-yl] N-[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidin-4-yl]carbamate
• SMILES: CCOc1ncccc1-c1ccc(C2(NC(=O)O[C@@H]3CCN(C)C3)CCN(c3ccc(C(F)(F)F)cc3C#N)CC2)cn1
• InChI: InChI=1S/C31H33F3N6O3/c1-3-42-28-25(5-4-13-36-28)26-8-6-23(19-37-26)30(38-29(41)43-24-10-14-39(2)20-24)11-15-40(16-12-30)27-9-7-22(31(32,33)34)17-21(27)18-35/h4-9,13,17,19,24H,3,10-12,14-16,20H2,1-2H3,(H,38,41)/t24-/m1/s1
• InChIKey: GYFPTLREKFHOMT-XMMPIXPASA-N
• XLogP: 5.36
• TPSA: 103.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.64
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [(3R)-1-methylpyrrolidin-3-yl] N-[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidin-4-yl]carbamate (CID 156502615) is [(3R)-1-methylpyrrolidin-3-yl] N-[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidin-4-yl]carbamate.

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

The canonical SMILES for [(3R)-1-methylpyrrolidin-3-yl] N-[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidin-4-yl]carbamate is CCOc1ncccc1-c1ccc(C2(NC(=O)O[C@@H]3CCN(C)C3)CCN(c3ccc(C(F)(F)F)cc3C#N)CC2)cn1.

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

The InChIKey is GYFPTLREKFHOMT-XMMPIXPASA-N. The full InChI is InChI=1S/C31H33F3N6O3/c1-3-42-28-25(5-4-13-36-28)26-8-6-23(19-37-26)30(38-29(41)43-24-10-14-39(2)20-24)11-15-40(16-12-30)27-9-7-22(31(32,33)34)17-21(27)18-35/h4-9,13,17,19,24H,3,10-12,14-16,20H2,1-2H3,(H,38,41)/t24-/m1/s1.

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

[(3R)-1-methylpyrrolidin-3-yl] N-[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidin-4-yl]carbamate has a molecular weight of 594.64 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-methylpyrrolidin-3-yl] N-[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 156502615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).