(1S,3R,5S)-1-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-methyl-2-(3,3,3-trifluoropropanoyl)-9-oxa-2,6-diazaspiro[4.5]decan-7-one

C24H22F6N2O3 — CID 166107492

IUPAC(1S,3R,5S)-1-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-methyl-2-(3,3,3-trifluoropropanoyl)-9-oxa-2,6-diazaspiro[4.5]decan-7-one
SMILESC[C@@H]1C[C@@]2(COCC(=O)N2)[C@H](Cc2cccc(-c3cc(F)cc(F)c3)c2F)N1C(=O)CC(F)(F)F
InChIInChI=1S/C24H22F6N2O3/c1-13-9-23(12-35-11-20(33)31-23)19(32(13)21(34)10-24(28,29)30)7-14-3-2-4-18(22(14)27)15-5-16(25)8-17(26)6-15/h2-6,8,13,19H,7,9-12H2,1H3,(H,31,33)/t13-,19+,23-/m1/s1
InChIKeyZILUHNRWDIGNOP-DEWVYBRMSA-N
MW500.44 g/mol
LogP4.14
Rot. Bonds4

About (1S,3R,5S)-1-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-methyl-2-(3,3,3-trifluoropropanoyl)-9-oxa-2,6-diazaspiro[4.5]decan-7-one

(1S,3R,5S)-1-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-methyl-2-(3,3,3-trifluoropropanoyl)-9-oxa-2,6-diazaspiro[4.5]decan-7-one (PubChem CID 166107492) has the molecular formula C24H22F6N2O3 and a molecular weight of 500.44 g/mol. Its IUPAC name is (1S,3R,5S)-1-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-methyl-2-(3,3,3-trifluoropropanoyl)-9-oxa-2,6-diazaspiro[4.5]decan-7-one.

Molecular Properties

Compound Name(1S,3R,5S)-1-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-methyl-2-(3,3,3-trifluoropropanoyl)-9-oxa-2,6-diazaspiro[4.5]decan-7-one
PubChem CID166107492
Molecular FormulaC24H22F6N2O3
Molecular Weight500.44 g/mol
Exact Mass500.15
IUPAC Name(1S,3R,5S)-1-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-methyl-2-(3,3,3-trifluoropropanoyl)-9-oxa-2,6-diazaspiro[4.5]decan-7-one
SMILESC[C@@H]1C[C@@]2(COCC(=O)N2)[C@H](Cc2cccc(-c3cc(F)cc(F)c3)c2F)N1C(=O)CC(F)(F)F
InChIInChI=1S/C24H22F6N2O3/c1-13-9-23(12-35-11-20(33)31-23)19(32(13)21(34)10-24(28,29)30)7-14-3-2-4-18(22(14)27)15-5-16(25)8-17(26)6-15/h2-6,8,13,19H,7,9-12H2,1H3,(H,31,33)/t13-,19+,23-/m1/s1
InChIKeyZILUHNRWDIGNOP-DEWVYBRMSA-N
XLogP4.14
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.44
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,3R,5S)-1-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-methyl-2-(3,3,3-trifluoropropanoyl)-9-oxa-2,6-diazaspiro[4.5]decan-7-one with MolForge

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Related Compounds

(1S,3R,5S)-1-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-N-ethyl-3-methyl-7-oxo-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxamide
CID 166107705
1-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-(2-fluorocyclopropanecarbonyl)-3-methyl-9-oxa-2,6-diazaspiro[4.5]decan-7-one
CID 166107766
1-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-(1-fluoroaziridine-2-carbonyl)-3-methyl-9-oxa-2,6-diazaspiro[4.5]decan-7-one
CID 166107696
(1S,3R,5S)-1-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-(2-fluorocyclobutanecarbonyl)-3-methyl-9-oxa-2,6-diazaspiro[4.5]decan-7-one
CID 166107597
(1S,4R,5S)-1-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-N-ethyl-4-methyl-7-oxo-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxamide
CID 166107587
1-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-ethenyl-9-oxa-2,6-diazaspiro[4.5]decan-7-one
CID 166107488
benzyl 1-[[2-fluoro-3-[2-(trifluoromethylsulfonyloxy)phenyl]phenyl]methyl]-3-methyl-7-oxo-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate
CID 174263306
4-[2-[2-fluoro-3-[(3-methyl-7-oxo-2-phenylmethoxycarbonyl-9-oxa-2,6-diazaspiro[4.5]decan-1-yl)methyl]phenyl]phenyl]butanoic acid
CID 174263213
benzyl (3R)-1-[[3-[2-(5-ethoxy-5-oxopentoxy)phenyl]-2-fluorophenyl]methyl]-3-methyl-7-oxo-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate
CID 174263006
5-[2-[2-fluoro-3-[[(3R)-3-methyl-7-oxo-2-phenylmethoxycarbonyl-9-oxa-2,6-diazaspiro[4.5]decan-1-yl]methyl]phenyl]phenyl]pent-4-ynoic acid
CID 170605704
benzyl (3R)-1-[[2-fluoro-3-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]phenyl]methyl]-3-methyl-7-oxo-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate
CID 170605691
tert-butyl (6S,7S)-7-[[2-fluoro-3-(2-hydroxyphenyl)phenyl]methyl]-2-oxo-4-oxa-1,8-diazaspiro[5.5]undecane-8-carboxylate
CID 176719321

Frequently Asked Questions

What is the IUPAC name of (1S,3R,5S)-1-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-methyl-2-(3,3,3-trifluoropropanoyl)-9-oxa-2,6-diazaspiro[4.5]decan-7-one?
The IUPAC name of (1S,3R,5S)-1-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-methyl-2-(3,3,3-trifluoropropanoyl)-9-oxa-2,6-diazaspiro[4.5]decan-7-one (CID 166107492) is (1S,3R,5S)-1-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-methyl-2-(3,3,3-trifluoropropanoyl)-9-oxa-2,6-diazaspiro[4.5]decan-7-one.
What is the SMILES notation for (1S,3R,5S)-1-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-methyl-2-(3,3,3-trifluoropropanoyl)-9-oxa-2,6-diazaspiro[4.5]decan-7-one?
The canonical SMILES for (1S,3R,5S)-1-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-methyl-2-(3,3,3-trifluoropropanoyl)-9-oxa-2,6-diazaspiro[4.5]decan-7-one is C[C@@H]1C[C@@]2(COCC(=O)N2)[C@H](Cc2cccc(-c3cc(F)cc(F)c3)c2F)N1C(=O)CC(F)(F)F.
What is the InChIKey of (1S,3R,5S)-1-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-methyl-2-(3,3,3-trifluoropropanoyl)-9-oxa-2,6-diazaspiro[4.5]decan-7-one?
The InChIKey is ZILUHNRWDIGNOP-DEWVYBRMSA-N. The full InChI is InChI=1S/C24H22F6N2O3/c1-13-9-23(12-35-11-20(33)31-23)19(32(13)21(34)10-24(28,29)30)7-14-3-2-4-18(22(14)27)15-5-16(25)8-17(26)6-15/h2-6,8,13,19H,7,9-12H2,1H3,(H,31,33)/t13-,19+,23-/m1/s1.
What are the key properties of (1S,3R,5S)-1-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-methyl-2-(3,3,3-trifluoropropanoyl)-9-oxa-2,6-diazaspiro[4.5]decan-7-one?
(1S,3R,5S)-1-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-methyl-2-(3,3,3-trifluoropropanoyl)-9-oxa-2,6-diazaspiro[4.5]decan-7-one has a molecular weight of 500.44 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,5S)-1-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-methyl-2-(3,3,3-trifluoropropanoyl)-9-oxa-2,6-diazaspiro[4.5]decan-7-one is sourced from PubChem (CID 166107492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).