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

C18H21F5N2O — CID 25386653

IUPAC1-[(5S)-9-[(2,3-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-3,3,3-trifluoropropan-1-one
SMILESO=C(CC(F)(F)F)N1CC[C@]2(CCCN(Cc3cccc(F)c3F)C2)C1
InChIInChI=1S/C18H21F5N2O/c19-14-4-1-3-13(16(14)20)10-24-7-2-5-17(11-24)6-8-25(12-17)15(26)9-18(21,22)23/h1,3-4H,2,5-12H2/t17-/m0/s1
InChIKeyJYZYFSHQKLQRNY-KRWDZBQOSA-N
MW376.37 g/mol
LogP3.73
Rot. Bonds3

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

1-[(5S)-9-[(2,3-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-3,3,3-trifluoropropan-1-one (PubChem CID 25386653) has the molecular formula C18H21F5N2O and a molecular weight of 376.37 g/mol. Its IUPAC name is 1-[(5S)-9-[(2,3-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-3,3,3-trifluoropropan-1-one.

Molecular Properties

Compound Name1-[(5S)-9-[(2,3-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-3,3,3-trifluoropropan-1-one
PubChem CID25386653
Molecular FormulaC18H21F5N2O
Molecular Weight376.37 g/mol
Exact Mass376.16
IUPAC Name1-[(5S)-9-[(2,3-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-3,3,3-trifluoropropan-1-one
SMILESO=C(CC(F)(F)F)N1CC[C@]2(CCCN(Cc3cccc(F)c3F)C2)C1
InChIInChI=1S/C18H21F5N2O/c19-14-4-1-3-13(16(14)20)10-24-7-2-5-17(11-24)6-8-25(12-17)15(26)9-18(21,22)23/h1,3-4H,2,5-12H2/t17-/m0/s1
InChIKeyJYZYFSHQKLQRNY-KRWDZBQOSA-N
XLogP3.73
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[7-[(2,3-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl]propanamide
CID 119071698
5-[(5S)-9-[(2,3-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decane-2-carbonyl]-1H-pyridin-2-one
CID 25446669
[(5R)-9-[(2,3-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(5-methoxyfuran-2-yl)methanone
CID 42461629
7-[(2,3-difluorophenyl)methyl]-2-propyl-2,7-diazaspiro[4.5]decane
CID 45230882
1-[(2,3-difluorophenyl)methyl]-3-hydroxypiperidine-3-carboxamide
CID 128964595
3,3,3-trifluoro-1-[2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]propan-1-one
CID 97450451
7-[(2,3-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decane
CID 56909547
(5S)-7-[(2-fluorophenyl)methyl]-2-(4,4,4-trifluorobutyl)-2,7-diazaspiro[4.5]decane
CID 42461609
1-[(5S)-9-[(3,4-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-4,4,4-trifluorobutan-1-one
CID 42403983
3,3,3-trifluoro-1-[8-[(3-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]propan-1-one
CID 97449565
1-[(2,3-difluorophenyl)methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol
CID 70727854
[(5R)-9-[(2-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
CID 25450891

Frequently Asked Questions

What is the IUPAC name of 1-[(5S)-9-[(2,3-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-3,3,3-trifluoropropan-1-one?
The IUPAC name of 1-[(5S)-9-[(2,3-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-3,3,3-trifluoropropan-1-one (CID 25386653) is 1-[(5S)-9-[(2,3-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-3,3,3-trifluoropropan-1-one.
What is the SMILES notation for 1-[(5S)-9-[(2,3-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-3,3,3-trifluoropropan-1-one?
The canonical SMILES for 1-[(5S)-9-[(2,3-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-3,3,3-trifluoropropan-1-one is O=C(CC(F)(F)F)N1CC[C@]2(CCCN(Cc3cccc(F)c3F)C2)C1.
What is the InChIKey of 1-[(5S)-9-[(2,3-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-3,3,3-trifluoropropan-1-one?
The InChIKey is JYZYFSHQKLQRNY-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H21F5N2O/c19-14-4-1-3-13(16(14)20)10-24-7-2-5-17(11-24)6-8-25(12-17)15(26)9-18(21,22)23/h1,3-4H,2,5-12H2/t17-/m0/s1.
What are the key properties of 1-[(5S)-9-[(2,3-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-3,3,3-trifluoropropan-1-one?
1-[(5S)-9-[(2,3-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-3,3,3-trifluoropropan-1-one has a molecular weight of 376.37 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S)-9-[(2,3-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-3,3,3-trifluoropropan-1-one is sourced from PubChem (CID 25386653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).