N-[(1S)-1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N,2-dimethylfuran-3-carboxamide

C27H29F3N2O2 — CID 42273995

About N-[(1S)-1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N,2-dimethylfuran-3-carboxamide

N-[(1S)-1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N,2-dimethylfuran-3-carboxamide (PubChem CID 42273995) has the molecular formula C27H29F3N2O2 and a molecular weight of 470.54 g/mol. Its IUPAC name is N-[(1S)-1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N,2-dimethylfuran-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N,2-dimethylfuran-3-carboxamide
• PubChem CID: 42273995
• Molecular Formula: C27H29F3N2O2
• Molecular Weight: 470.54 g/mol
• Exact Mass: 470.22
• IUPAC Name: N-[(1S)-1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N,2-dimethylfuran-3-carboxamide
• SMILES: Cc1occc1C(=O)N(C)[C@@H](Cc1ccccc1F)C1CCN(Cc2ccc(F)c(F)c2)CC1
• InChI: InChI=1S/C27H29F3N2O2/c1-18-22(11-14-34-18)27(33)31(2)26(16-21-5-3-4-6-23(21)28)20-9-12-32(13-10-20)17-19-7-8-24(29)25(30)15-19/h3-8,11,14-15,20,26H,9-10,12-13,16-17H2,1-2H3/t26-/m0/s1
• InChIKey: PMHOACGZYLQCSR-SANMLTNESA-N
• XLogP: 5.60
• TPSA: 36.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.54
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N,2-dimethylfuran-3-carboxamide?

The IUPAC name of N-[(1S)-1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N,2-dimethylfuran-3-carboxamide (CID 42273995) is N-[(1S)-1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N,2-dimethylfuran-3-carboxamide.

What is the SMILES notation for N-[(1S)-1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N,2-dimethylfuran-3-carboxamide?

The canonical SMILES for N-[(1S)-1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N,2-dimethylfuran-3-carboxamide is Cc1occc1C(=O)N(C)[C@@H](Cc1ccccc1F)C1CCN(Cc2ccc(F)c(F)c2)CC1.

What is the InChIKey of N-[(1S)-1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N,2-dimethylfuran-3-carboxamide?

The InChIKey is PMHOACGZYLQCSR-SANMLTNESA-N. The full InChI is InChI=1S/C27H29F3N2O2/c1-18-22(11-14-34-18)27(33)31(2)26(16-21-5-3-4-6-23(21)28)20-9-12-32(13-10-20)17-19-7-8-24(29)25(30)15-19/h3-8,11,14-15,20,26H,9-10,12-13,16-17H2,1-2H3/t26-/m0/s1.

What are the key properties of N-[(1S)-1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N,2-dimethylfuran-3-carboxamide?

N-[(1S)-1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N,2-dimethylfuran-3-carboxamide has a molecular weight of 470.54 g/mol, XLogP of 5.60, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N,2-dimethylfuran-3-carboxamide is sourced from PubChem (CID 42273995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).