1-[4-[3-cyano-4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide

C31H39FN4O3 — CID 123345486

About 1-[4-[3-cyano-4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide

1-[4-[3-cyano-4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide (PubChem CID 123345486) has the molecular formula C31H39FN4O3 and a molecular weight of 534.68 g/mol. Its IUPAC name is 1-[4-[3-cyano-4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[4-[3-cyano-4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide
• PubChem CID: 123345486
• Molecular Formula: C31H39FN4O3
• Molecular Weight: 534.68 g/mol
• Exact Mass: 534.30
• IUPAC Name: 1-[4-[3-cyano-4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide
• SMILES: CCC(F)(CC)CN1CCC(COc2ccc(-c3ccc(C(=O)N4CCCC4C(N)=O)cc3)cc2C#N)CC1
• InChI: InChI=1S/C31H39FN4O3/c1-3-31(32,4-2)21-35-16-13-22(14-17-35)20-39-28-12-11-25(18-26(28)19-33)23-7-9-24(10-8-23)30(38)36-15-5-6-27(36)29(34)37/h7-12,18,22,27H,3-6,13-17,20-21H2,1-2H3,(H2,34,37)
• InChIKey: RIWNJRZCJDWNHV-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 99.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.68
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-cyano-4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-[4-[3-cyano-4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide (CID 123345486) is 1-[4-[3-cyano-4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[4-[3-cyano-4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[4-[3-cyano-4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide is CCC(F)(CC)CN1CCC(COc2ccc(-c3ccc(C(=O)N4CCCC4C(N)=O)cc3)cc2C#N)CC1.

What is the InChIKey of 1-[4-[3-cyano-4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide?

The InChIKey is RIWNJRZCJDWNHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39FN4O3/c1-3-31(32,4-2)21-35-16-13-22(14-17-35)20-39-28-12-11-25(18-26(28)19-33)23-7-9-24(10-8-23)30(38)36-15-5-6-27(36)29(34)37/h7-12,18,22,27H,3-6,13-17,20-21H2,1-2H3,(H2,34,37).

What are the key properties of 1-[4-[3-cyano-4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide?

1-[4-[3-cyano-4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide has a molecular weight of 534.68 g/mol, XLogP of 4.93, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-cyano-4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 123345486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).