(2R)-1-[4-[2-cyano-4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-2-carboxamide

C32H41FN4O3 — CID 123904956

About (2R)-1-[4-[2-cyano-4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-2-carboxamide

(2R)-1-[4-[2-cyano-4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-2-carboxamide (PubChem CID 123904956) has the molecular formula C32H41FN4O3 and a molecular weight of 548.70 g/mol. Its IUPAC name is (2R)-1-[4-[2-cyano-4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-1-[4-[2-cyano-4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-2-carboxamide
• PubChem CID: 123904956
• Molecular Formula: C32H41FN4O3
• Molecular Weight: 548.70 g/mol
• Exact Mass: 548.32
• IUPAC Name: (2R)-1-[4-[2-cyano-4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-2-carboxamide
• SMILES: CCC(F)(CC)CN1CCC(COc2ccc(-c3ccc(C(=O)N4CCCC[C@@H]4C(N)=O)cc3)c(C#N)c2)CC1
• InChI: InChI=1S/C32H41FN4O3/c1-3-32(33,4-2)22-36-17-14-23(15-18-36)21-40-27-12-13-28(26(19-27)20-34)24-8-10-25(11-9-24)31(39)37-16-6-5-7-29(37)30(35)38/h8-13,19,23,29H,3-7,14-18,21-22H2,1-2H3,(H2,35,38)/t29-/m1/s1
• InChIKey: NDQMOSMGTLIWGB-GDLZYMKVSA-N
• XLogP: 5.32
• TPSA: 99.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.70
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[2-cyano-4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-2-carboxamide?

The IUPAC name of (2R)-1-[4-[2-cyano-4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-2-carboxamide (CID 123904956) is (2R)-1-[4-[2-cyano-4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-2-carboxamide.

What is the SMILES notation for (2R)-1-[4-[2-cyano-4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-2-carboxamide?

The canonical SMILES for (2R)-1-[4-[2-cyano-4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-2-carboxamide is CCC(F)(CC)CN1CCC(COc2ccc(-c3ccc(C(=O)N4CCCC[C@@H]4C(N)=O)cc3)c(C#N)c2)CC1.

What is the InChIKey of (2R)-1-[4-[2-cyano-4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-2-carboxamide?

The InChIKey is NDQMOSMGTLIWGB-GDLZYMKVSA-N. The full InChI is InChI=1S/C32H41FN4O3/c1-3-32(33,4-2)22-36-17-14-23(15-18-36)21-40-27-12-13-28(26(19-27)20-34)24-8-10-25(11-9-24)31(39)37-16-6-5-7-29(37)30(35)38/h8-13,19,23,29H,3-7,14-18,21-22H2,1-2H3,(H2,35,38)/t29-/m1/s1.

What are the key properties of (2R)-1-[4-[2-cyano-4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-2-carboxamide?

(2R)-1-[4-[2-cyano-4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-2-carboxamide has a molecular weight of 548.70 g/mol, XLogP of 5.32, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[4-[2-cyano-4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-2-carboxamide is sourced from PubChem (CID 123904956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).