N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-hydroxyethyl)-2-oxoazepan-3-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide

C29H33F2N5O4 — CID 11318880

About N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-hydroxyethyl)-2-oxoazepan-3-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide

N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-hydroxyethyl)-2-oxoazepan-3-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide (PubChem CID 11318880) has the molecular formula C29H33F2N5O4 and a molecular weight of 553.61 g/mol. Its IUPAC name is N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-hydroxyethyl)-2-oxoazepan-3-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-hydroxyethyl)-2-oxoazepan-3-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide
• PubChem CID: 11318880
• Molecular Formula: C29H33F2N5O4
• Molecular Weight: 553.61 g/mol
• Exact Mass: 553.25
• IUPAC Name: N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-hydroxyethyl)-2-oxoazepan-3-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide
• SMILES: O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CCO)C1=O)N1CCC(n2cc(-c3ccccc3)[nH]c2=O)CC1
• InChI: InChI=1S/C29H33F2N5O4/c30-23-8-4-7-22(26(23)31)20-9-10-24(27(38)35(17-20)15-16-37)32-28(39)34-13-11-21(12-14-34)36-18-25(33-29(36)40)19-5-2-1-3-6-19/h1-8,18,20-21,24,37H,9-17H2,(H,32,39)(H,33,40)/t20-,24-/m1/s1
• InChIKey: IHDLIIAXUFXKKQ-HYBUGGRVSA-N
• XLogP: 3.24
• TPSA: 110.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.61
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-hydroxyethyl)-2-oxoazepan-3-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide?

The IUPAC name of N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-hydroxyethyl)-2-oxoazepan-3-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide (CID 11318880) is N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-hydroxyethyl)-2-oxoazepan-3-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide.

What is the SMILES notation for N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-hydroxyethyl)-2-oxoazepan-3-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide?

The canonical SMILES for N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-hydroxyethyl)-2-oxoazepan-3-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide is O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CCO)C1=O)N1CCC(n2cc(-c3ccccc3)[nH]c2=O)CC1.

What is the InChIKey of N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-hydroxyethyl)-2-oxoazepan-3-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide?

The InChIKey is IHDLIIAXUFXKKQ-HYBUGGRVSA-N. The full InChI is InChI=1S/C29H33F2N5O4/c30-23-8-4-7-22(26(23)31)20-9-10-24(27(38)35(17-20)15-16-37)32-28(39)34-13-11-21(12-14-34)36-18-25(33-29(36)40)19-5-2-1-3-6-19/h1-8,18,20-21,24,37H,9-17H2,(H,32,39)(H,33,40)/t20-,24-/m1/s1.

What are the key properties of N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-hydroxyethyl)-2-oxoazepan-3-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide?

N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-hydroxyethyl)-2-oxoazepan-3-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide has a molecular weight of 553.61 g/mol, XLogP of 3.24, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-hydroxyethyl)-2-oxoazepan-3-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide is sourced from PubChem (CID 11318880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).