N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(2-oxo-1H-pyridin-3-yl)piperidine-1-carboxamide

C25H27F5N4O3 — CID 45487023

About N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(2-oxo-1H-pyridin-3-yl)piperidine-1-carboxamide

N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(2-oxo-1H-pyridin-3-yl)piperidine-1-carboxamide (PubChem CID 45487023) has the molecular formula C25H27F5N4O3 and a molecular weight of 526.51 g/mol. Its IUPAC name is N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(2-oxo-1H-pyridin-3-yl)piperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(2-oxo-1H-pyridin-3-yl)piperidine-1-carboxamide
• PubChem CID: 45487023
• Molecular Formula: C25H27F5N4O3
• Molecular Weight: 526.51 g/mol
• Exact Mass: 526.20
• IUPAC Name: N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(2-oxo-1H-pyridin-3-yl)piperidine-1-carboxamide
• SMILES: O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC(F)(F)F)C1=O)N1CCC(c2ccc[nH]c2=O)CC1
• InChI: InChI=1S/C25H27F5N4O3/c26-19-5-1-3-17(21(19)27)16-6-7-20(23(36)34(13-16)14-25(28,29)30)32-24(37)33-11-8-15(9-12-33)18-4-2-10-31-22(18)35/h1-5,10,15-16,20H,6-9,11-14H2,(H,31,35)(H,32,37)/t16-,20-/m1/s1
• InChIKey: SRNUFLPARKRBGV-OXQOHEQNSA-N
• XLogP: 3.88
• TPSA: 85.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.51
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(2-oxo-1H-pyridin-3-yl)piperidine-1-carboxamide?

The IUPAC name of N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(2-oxo-1H-pyridin-3-yl)piperidine-1-carboxamide (CID 45487023) is N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(2-oxo-1H-pyridin-3-yl)piperidine-1-carboxamide.

What is the SMILES notation for N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(2-oxo-1H-pyridin-3-yl)piperidine-1-carboxamide?

The canonical SMILES for N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(2-oxo-1H-pyridin-3-yl)piperidine-1-carboxamide is O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC(F)(F)F)C1=O)N1CCC(c2ccc[nH]c2=O)CC1.

What is the InChIKey of N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(2-oxo-1H-pyridin-3-yl)piperidine-1-carboxamide?

The InChIKey is SRNUFLPARKRBGV-OXQOHEQNSA-N. The full InChI is InChI=1S/C25H27F5N4O3/c26-19-5-1-3-17(21(19)27)16-6-7-20(23(36)34(13-16)14-25(28,29)30)32-24(37)33-11-8-15(9-12-33)18-4-2-10-31-22(18)35/h1-5,10,15-16,20H,6-9,11-14H2,(H,31,35)(H,32,37)/t16-,20-/m1/s1.

What are the key properties of N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(2-oxo-1H-pyridin-3-yl)piperidine-1-carboxamide?

N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(2-oxo-1H-pyridin-3-yl)piperidine-1-carboxamide has a molecular weight of 526.51 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(2-oxo-1H-pyridin-3-yl)piperidine-1-carboxamide is sourced from PubChem (CID 45487023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).