N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]acetamide

C16H17F5N2O2 — CID 50901087

IUPACN-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]acetamide
SMILESCC(=O)N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC(F)(F)F)C1=O
InChIInChI=1S/C16H17F5N2O2/c1-9(24)22-13-6-5-10(11-3-2-4-12(17)14(11)18)7-23(15(13)25)8-16(19,20)21/h2-4,10,13H,5-8H2,1H3,(H,22,24)/t10-,13-/m1/s1
InChIKeyPGPIHYYFAZASKA-ZWNOBZJWSA-N
MW364.31 g/mol
LogP2.74
Rot. Bonds3

About N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]acetamide

N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]acetamide (PubChem CID 50901087) has the molecular formula C16H17F5N2O2 and a molecular weight of 364.31 g/mol. Its IUPAC name is N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]acetamide
PubChem CID50901087
Molecular FormulaC16H17F5N2O2
Molecular Weight364.31 g/mol
Exact Mass364.12
IUPAC NameN-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]acetamide
SMILESCC(=O)N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC(F)(F)F)C1=O
InChIInChI=1S/C16H17F5N2O2/c1-9(24)22-13-6-5-10(11-3-2-4-12(17)14(11)18)7-23(15(13)25)8-16(19,20)21/h2-4,10,13H,5-8H2,1H3,(H,22,24)/t10-,13-/m1/s1
InChIKeyPGPIHYYFAZASKA-ZWNOBZJWSA-N
XLogP2.74
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.31
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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]acetamide?
The IUPAC name of N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]acetamide (CID 50901087) is N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]acetamide.
What is the SMILES notation for N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]acetamide?
The canonical SMILES for N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]acetamide is CC(=O)N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC(F)(F)F)C1=O.
What is the InChIKey of N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]acetamide?
The InChIKey is PGPIHYYFAZASKA-ZWNOBZJWSA-N. The full InChI is InChI=1S/C16H17F5N2O2/c1-9(24)22-13-6-5-10(11-3-2-4-12(17)14(11)18)7-23(15(13)25)8-16(19,20)21/h2-4,10,13H,5-8H2,1H3,(H,22,24)/t10-,13-/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]acetamide?
N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]acetamide has a molecular weight of 364.31 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 2 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]acetamide is sourced from PubChem (CID 50901087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).