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

C31H35F3N6O3 — CID 175388535

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

[(3R)-1-methylpyrrolidin-3-yl] N-[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-(6-ethoxy-6-pyridin-3-yl-1H-pyridin-3-yl)piperidin-4-yl]carbamate (PubChem CID 175388535) has the molecular formula C31H35F3N6O3 and a molecular weight of 596.65 g/mol. Its IUPAC name is [(3R)-1-methylpyrrolidin-3-yl] N-[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-(6-ethoxy-6-pyridin-3-yl-1H-pyridin-3-yl)piperidin-4-yl]carbamate.

Molecular Properties

• Compound Name: [(3R)-1-methylpyrrolidin-3-yl] N-[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-(6-ethoxy-6-pyridin-3-yl-1H-pyridin-3-yl)piperidin-4-yl]carbamate
• PubChem CID: 175388535
• Molecular Formula: C31H35F3N6O3
• Molecular Weight: 596.65 g/mol
• Exact Mass: 596.27
• IUPAC Name: [(3R)-1-methylpyrrolidin-3-yl] N-[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-(6-ethoxy-6-pyridin-3-yl-1H-pyridin-3-yl)piperidin-4-yl]carbamate
• SMILES: CCOC1(c2cccnc2)C=CC(C2(NC(=O)O[C@@H]3CCN(C)C3)CCN(c3ccc(C(F)(F)F)cc3C#N)CC2)=CN1
• InChI: InChI=1S/C31H35F3N6O3/c1-3-42-30(25-5-4-13-36-19-25)10-8-24(20-37-30)29(38-28(41)43-26-9-14-39(2)21-26)11-15-40(16-12-29)27-7-6-23(31(32,33)34)17-22(27)18-35/h4-8,10,13,17,19-20,26,37H,3,9,11-12,14-16,21H2,1-2H3,(H,38,41)/t26-,30?/m1/s1
• InChIKey: PFSOTEYEJATSPP-FIQOPJFZSA-N
• XLogP: 4.67
• TPSA: 102.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.65
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
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-ethoxy-6-pyridin-3-yl-1H-pyridin-3-yl)piperidin-4-yl]carbamate?

The IUPAC name of [(3R)-1-methylpyrrolidin-3-yl] N-[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-(6-ethoxy-6-pyridin-3-yl-1H-pyridin-3-yl)piperidin-4-yl]carbamate (CID 175388535) is [(3R)-1-methylpyrrolidin-3-yl] N-[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-(6-ethoxy-6-pyridin-3-yl-1H-pyridin-3-yl)piperidin-4-yl]carbamate.

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

The canonical SMILES for [(3R)-1-methylpyrrolidin-3-yl] N-[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-(6-ethoxy-6-pyridin-3-yl-1H-pyridin-3-yl)piperidin-4-yl]carbamate is CCOC1(c2cccnc2)C=CC(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-ethoxy-6-pyridin-3-yl-1H-pyridin-3-yl)piperidin-4-yl]carbamate?

The InChIKey is PFSOTEYEJATSPP-FIQOPJFZSA-N. The full InChI is InChI=1S/C31H35F3N6O3/c1-3-42-30(25-5-4-13-36-19-25)10-8-24(20-37-30)29(38-28(41)43-26-9-14-39(2)21-26)11-15-40(16-12-29)27-7-6-23(31(32,33)34)17-22(27)18-35/h4-8,10,13,17,19-20,26,37H,3,9,11-12,14-16,21H2,1-2H3,(H,38,41)/t26-,30?/m1/s1.

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

[(3R)-1-methylpyrrolidin-3-yl] N-[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-(6-ethoxy-6-pyridin-3-yl-1H-pyridin-3-yl)piperidin-4-yl]carbamate has a molecular weight of 596.65 g/mol, XLogP of 4.67, 7 rotatable bonds, 2 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-ethoxy-6-pyridin-3-yl-1H-pyridin-3-yl)piperidin-4-yl]carbamate is sourced from PubChem (CID 175388535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).