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

C20H24F5N3O3 — CID 45487060

IUPACN-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-hydroxypiperidine-1-carboxamide
SMILESO=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC(F)(F)F)C1=O)N1CCC(O)CC1
InChIInChI=1S/C20H24F5N3O3/c21-15-3-1-2-14(17(15)22)12-4-5-16(18(30)28(10-12)11-20(23,24)25)26-19(31)27-8-6-13(29)7-9-27/h1-3,12-13,16,29H,4-11H2,(H,26,31)/t12-,16-/m1/s1
InChIKeyIUARSNIFGNVMMB-MLGOLLRUSA-N
MW449.42 g/mol
LogP2.77
Rot. Bonds3

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

N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-hydroxypiperidine-1-carboxamide (PubChem CID 45487060) has the molecular formula C20H24F5N3O3 and a molecular weight of 449.42 g/mol. Its IUPAC name is N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-hydroxypiperidine-1-carboxamide.

Molecular Properties

Compound NameN-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-hydroxypiperidine-1-carboxamide
PubChem CID45487060
Molecular FormulaC20H24F5N3O3
Molecular Weight449.42 g/mol
Exact Mass449.17
IUPAC NameN-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-hydroxypiperidine-1-carboxamide
SMILESO=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC(F)(F)F)C1=O)N1CCC(O)CC1
InChIInChI=1S/C20H24F5N3O3/c21-15-3-1-2-14(17(15)22)12-4-5-16(18(30)28(10-12)11-20(23,24)25)26-19(31)27-8-6-13(29)7-9-27/h1-3,12-13,16,29H,4-11H2,(H,26,31)/t12-,16-/m1/s1
InChIKeyIUARSNIFGNVMMB-MLGOLLRUSA-N
XLogP2.77
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.42
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-((3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxamide
CID 11706251
N-((3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl)-1,3-dioxo-2,9-diazaspiro[5.5]undecane-9-carboxamide
CID 45487016
N-((3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl)-4-(2-oxo-1,2-dihydropyridin-3-yl)piperidine-1-carboxamide
CID 45487023
N-((3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl)-8,10-dioxo-3,9-diazaspiro[5.5]undecane-3-carboxamide
CID 45487042
N-((3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl)-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxamide
CID 45487055
N-((3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl)-1,3-dioxo-2,8-diazaspiro[4.5]decane-8-carboxamide
CID 45487057
N-((3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl)-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide
CID 45487059
N-[1-(4-hydroxypiperidine-1-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]cyclopentanecarboxamide
CID 46931416
Sinulariapeptide E
CID 139591013
1-(2,2,2-Trifluoroethyl)-3alpha-(acetylamino)-6beta-(2,3-difluorophenyl)-4,5,6,7-tetrahydro-1H-azepine-2(3H)-one
CID 50901087
N-[(3S,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]acetamide
CID 49765636
3,3-difluoro-N-[1-[1-(2-fluorophenyl)ethyl]-2-oxopiperidin-3-yl]-4-hydroxypiperidine-1-carboxamide
CID 132325970

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-hydroxypiperidine-1-carboxamide?
The IUPAC name of N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-hydroxypiperidine-1-carboxamide (CID 45487060) is N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-hydroxypiperidine-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-hydroxypiperidine-1-carboxamide?
The canonical SMILES for N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-hydroxypiperidine-1-carboxamide is O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC(F)(F)F)C1=O)N1CCC(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-hydroxypiperidine-1-carboxamide?
The InChIKey is IUARSNIFGNVMMB-MLGOLLRUSA-N. The full InChI is InChI=1S/C20H24F5N3O3/c21-15-3-1-2-14(17(15)22)12-4-5-16(18(30)28(10-12)11-20(23,24)25)26-19(31)27-8-6-13(29)7-9-27/h1-3,12-13,16,29H,4-11H2,(H,26,31)/t12-,16-/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-hydroxypiperidine-1-carboxamide?
N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-hydroxypiperidine-1-carboxamide has a molecular weight of 449.42 g/mol, XLogP of 2.77, 3 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-hydroxypiperidine-1-carboxamide is sourced from PubChem (CID 45487060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).