N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-1-oxo-3-phenyl-2,8-diazaspiro[4.5]decane-8-carboxamide

C29H31F5N4O3 — CID 11599531

IUPACN-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-1-oxo-3-phenyl-2,8-diazaspiro[4.5]decane-8-carboxamide
SMILESO=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC(F)(F)F)C1=O)N1CCC2(CC1)CC(c1ccccc1)NC2=O
InChIInChI=1S/C29H31F5N4O3/c30-21-8-4-7-20(24(21)31)19-9-10-22(25(39)38(16-19)17-29(32,33)34)36-27(41)37-13-11-28(12-14-37)15-23(35-26(28)40)18-5-2-1-3-6-18/h1-8,19,22-23H,9-17H2,(H,35,40)(H,36,41)/t19-,22-,23?/m1/s1
InChIKeyWUJIDDIKIOHUSX-YNDSPKASSA-N
MW578.58 g/mol
LogP4.65
Rot. Bonds4

About N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-1-oxo-3-phenyl-2,8-diazaspiro[4.5]decane-8-carboxamide

N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-1-oxo-3-phenyl-2,8-diazaspiro[4.5]decane-8-carboxamide (PubChem CID 11599531) has the molecular formula C29H31F5N4O3 and a molecular weight of 578.58 g/mol. Its IUPAC name is N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-1-oxo-3-phenyl-2,8-diazaspiro[4.5]decane-8-carboxamide.

Molecular Properties

Compound NameN-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-1-oxo-3-phenyl-2,8-diazaspiro[4.5]decane-8-carboxamide
PubChem CID11599531
Molecular FormulaC29H31F5N4O3
Molecular Weight578.58 g/mol
Exact Mass578.23
IUPAC NameN-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-1-oxo-3-phenyl-2,8-diazaspiro[4.5]decane-8-carboxamide
SMILESO=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC(F)(F)F)C1=O)N1CCC2(CC1)CC(c1ccccc1)NC2=O
InChIInChI=1S/C29H31F5N4O3/c30-21-8-4-7-20(24(21)31)19-9-10-22(25(39)38(16-19)17-29(32,33)34)36-27(41)37-13-11-28(12-14-37)15-23(35-26(28)40)18-5-2-1-3-6-18/h1-8,19,22-23H,9-17H2,(H,35,40)(H,36,41)/t19-,22-,23?/m1/s1
InChIKeyWUJIDDIKIOHUSX-YNDSPKASSA-N
XLogP4.65
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.58
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4S)-N3-(3,5-bis(trifluoromethyl)benzyl)-N1-cyclohexyl-N3-methyl-4-phenylpyrrolidine-1,3-dicarboxamide
CID 44433787
2-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 2087814
4-(4-Fluoro-phenyl)-8-[1-(4-fluoro-phenyl)-cyclohexyl]-2,8-diaza-spiro[4.5]decan-1-one
CID 11189444
Rac-8-[1-(4-fluoro-phenyl)-cyclohexyl]-4-(4-trifluoromethyl-phenyl)-2,8-diaza-spiro[4.5]decan-1-one
CID 11202309
N-((3R,6S)-1-(cyclopropylmethyl)-2-oxo-6-phenylazepan-3-yl)-4-(2-oxo-4-phenyl-2,3-dihydroimidazol-1-yl)piperidine-1-carboxamide
CID 11249504
Rac-4-(4-fluoro-phenyl)-8-[1-(3-fluoro-phenyl)-cyclohexyl]-2,8-diaza-spiro[4.5]decan-1-one
CID 11418847
4-(4-Fluorophenyl)-8-[1-(4-fluorophenyl)cycloheptyl]-2,8-diazaspiro[4.5]decan-1-one
CID 11464791
N-((3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl)-4-oxo-2-phenyl-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxamide
CID 11548734
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
4-fluoro-N-[2-[(4S)-4-(4-fluorophenyl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]ethyl]benzamide
CID 50902623
US9127005, Nfw
CID 50902709
(3R,4R)-1-(2-acetamidoacetyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-phenylpiperidine-4-carboxamide
CID 57403990

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]-1-oxo-3-phenyl-2,8-diazaspiro[4.5]decane-8-carboxamide?
The IUPAC name of N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-1-oxo-3-phenyl-2,8-diazaspiro[4.5]decane-8-carboxamide (CID 11599531) is N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-1-oxo-3-phenyl-2,8-diazaspiro[4.5]decane-8-carboxamide.
What is the SMILES notation for N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-1-oxo-3-phenyl-2,8-diazaspiro[4.5]decane-8-carboxamide?
The canonical SMILES for N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-1-oxo-3-phenyl-2,8-diazaspiro[4.5]decane-8-carboxamide is O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC(F)(F)F)C1=O)N1CCC2(CC1)CC(c1ccccc1)NC2=O.
What is the InChIKey of N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-1-oxo-3-phenyl-2,8-diazaspiro[4.5]decane-8-carboxamide?
The InChIKey is WUJIDDIKIOHUSX-YNDSPKASSA-N. The full InChI is InChI=1S/C29H31F5N4O3/c30-21-8-4-7-20(24(21)31)19-9-10-22(25(39)38(16-19)17-29(32,33)34)36-27(41)37-13-11-28(12-14-37)15-23(35-26(28)40)18-5-2-1-3-6-18/h1-8,19,22-23H,9-17H2,(H,35,40)(H,36,41)/t19-,22-,23?/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]-1-oxo-3-phenyl-2,8-diazaspiro[4.5]decane-8-carboxamide?
N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-1-oxo-3-phenyl-2,8-diazaspiro[4.5]decane-8-carboxamide has a molecular weight of 578.58 g/mol, XLogP of 4.65, 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]-1-oxo-3-phenyl-2,8-diazaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 11599531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).