1-[(5S)-9-[(3,4-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-4,4,4-trifluorobutan-1-one

C19H23F5N2O — CID 42403983

IUPAC1-[(5S)-9-[(3,4-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-4,4,4-trifluorobutan-1-one
SMILESO=C(CCC(F)(F)F)N1CC[C@]2(CCCN(Cc3ccc(F)c(F)c3)C2)C1
InChIInChI=1S/C19H23F5N2O/c20-15-3-2-14(10-16(15)21)11-25-8-1-5-18(12-25)7-9-26(13-18)17(27)4-6-19(22,23)24/h2-3,10H,1,4-9,11-13H2/t18-/m0/s1
InChIKeyKPSDYODYCFRTSJ-SFHVURJKSA-N
MW390.40 g/mol
LogP4.12
Rot. Bonds4

About 1-[(5S)-9-[(3,4-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-4,4,4-trifluorobutan-1-one

1-[(5S)-9-[(3,4-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-4,4,4-trifluorobutan-1-one (PubChem CID 42403983) has the molecular formula C19H23F5N2O and a molecular weight of 390.40 g/mol. Its IUPAC name is 1-[(5S)-9-[(3,4-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-4,4,4-trifluorobutan-1-one.

Molecular Properties

Compound Name1-[(5S)-9-[(3,4-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-4,4,4-trifluorobutan-1-one
PubChem CID42403983
Molecular FormulaC19H23F5N2O
Molecular Weight390.40 g/mol
Exact Mass390.17
IUPAC Name1-[(5S)-9-[(3,4-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-4,4,4-trifluorobutan-1-one
SMILESO=C(CCC(F)(F)F)N1CC[C@]2(CCCN(Cc3ccc(F)c(F)c3)C2)C1
InChIInChI=1S/C19H23F5N2O/c20-15-3-2-14(10-16(15)21)11-25-8-1-5-18(12-25)7-9-26(13-18)17(27)4-6-19(22,23)24/h2-3,10H,1,4-9,11-13H2/t18-/m0/s1
InChIKeyKPSDYODYCFRTSJ-SFHVURJKSA-N
XLogP4.12
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[(5S)-9-[(3,4-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-4,4,4-trifluorobutan-1-one with MolForge

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Related Compounds

methyl 5-[(5S)-9-[(3,4-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-5-oxopentanoate
CID 42240701
3-(1,3-benzodioxol-5-yl)-1-[(5R)-9-[(3,4-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]propan-1-one
CID 42191894
3-[2-[(5R)-9-[(3,4-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-2-oxoethyl]-1,3-oxazolidin-2-one
CID 42299965
cyclopenten-1-yl-[9-[(3,4-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methanone
CID 45186865
5-[9-[(3,4-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decane-2-carbonyl]-1H-pyridin-2-one
CID 45224663
1-[(5R)-9-[(3,4-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone
CID 42518118
1-[9-[(3,4-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone
CID 45221335
2-(azepan-1-yl)-1-[9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]ethanone
CID 45182786
(5R)-7-[(3,4-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decane
CID 95724567
7-[(3,4-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decane
CID 56909663
1-[(5S)-9-[(2,3-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-3,3,3-trifluoropropan-1-one
CID 25386653
2-(4-chlorophenyl)-1-[6-[(3,4-difluorophenyl)methyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone
CID 170787318

Frequently Asked Questions

What is the IUPAC name of 1-[(5S)-9-[(3,4-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-4,4,4-trifluorobutan-1-one?
The IUPAC name of 1-[(5S)-9-[(3,4-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-4,4,4-trifluorobutan-1-one (CID 42403983) is 1-[(5S)-9-[(3,4-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-4,4,4-trifluorobutan-1-one.
What is the SMILES notation for 1-[(5S)-9-[(3,4-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-4,4,4-trifluorobutan-1-one?
The canonical SMILES for 1-[(5S)-9-[(3,4-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-4,4,4-trifluorobutan-1-one is O=C(CCC(F)(F)F)N1CC[C@]2(CCCN(Cc3ccc(F)c(F)c3)C2)C1.
What is the InChIKey of 1-[(5S)-9-[(3,4-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-4,4,4-trifluorobutan-1-one?
The InChIKey is KPSDYODYCFRTSJ-SFHVURJKSA-N. The full InChI is InChI=1S/C19H23F5N2O/c20-15-3-2-14(10-16(15)21)11-25-8-1-5-18(12-25)7-9-26(13-18)17(27)4-6-19(22,23)24/h2-3,10H,1,4-9,11-13H2/t18-/m0/s1.
What are the key properties of 1-[(5S)-9-[(3,4-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-4,4,4-trifluorobutan-1-one?
1-[(5S)-9-[(3,4-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-4,4,4-trifluorobutan-1-one has a molecular weight of 390.40 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S)-9-[(3,4-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-4,4,4-trifluorobutan-1-one is sourced from PubChem (CID 42403983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).