(5S)-7-[(3-methylphenyl)methyl]-2-(4,4,4-trifluorobutyl)-2,7-diazaspiro[4.5]decan-6-one

C20H27F3N2O — CID 42113986

IUPAC(5S)-7-[(3-methylphenyl)methyl]-2-(4,4,4-trifluorobutyl)-2,7-diazaspiro[4.5]decan-6-one
SMILESCc1cccc(CN2CCC[C@@]3(CCN(CCCC(F)(F)F)C3)C2=O)c1
InChIInChI=1S/C20H27F3N2O/c1-16-5-2-6-17(13-16)14-25-11-3-7-19(18(25)26)9-12-24(15-19)10-4-8-20(21,22)23/h2,5-6,13H,3-4,7-12,14-15H2,1H3/t19-/m0/s1
InChIKeyUKOFPHHLIQIQDS-IBGZPJMESA-N
MW368.44 g/mol
LogP4.15
Rot. Bonds5

About (5S)-7-[(3-methylphenyl)methyl]-2-(4,4,4-trifluorobutyl)-2,7-diazaspiro[4.5]decan-6-one

(5S)-7-[(3-methylphenyl)methyl]-2-(4,4,4-trifluorobutyl)-2,7-diazaspiro[4.5]decan-6-one (PubChem CID 42113986) has the molecular formula C20H27F3N2O and a molecular weight of 368.44 g/mol. Its IUPAC name is (5S)-7-[(3-methylphenyl)methyl]-2-(4,4,4-trifluorobutyl)-2,7-diazaspiro[4.5]decan-6-one.

Molecular Properties

Compound Name(5S)-7-[(3-methylphenyl)methyl]-2-(4,4,4-trifluorobutyl)-2,7-diazaspiro[4.5]decan-6-one
PubChem CID42113986
Molecular FormulaC20H27F3N2O
Molecular Weight368.44 g/mol
Exact Mass368.21
IUPAC Name(5S)-7-[(3-methylphenyl)methyl]-2-(4,4,4-trifluorobutyl)-2,7-diazaspiro[4.5]decan-6-one
SMILESCc1cccc(CN2CCC[C@@]3(CCN(CCCC(F)(F)F)C3)C2=O)c1
InChIInChI=1S/C20H27F3N2O/c1-16-5-2-6-17(13-16)14-25-11-3-7-19(18(25)26)9-12-24(15-19)10-4-8-20(21,22)23/h2,5-6,13H,3-4,7-12,14-15H2,1H3/t19-/m0/s1
InChIKeyUKOFPHHLIQIQDS-IBGZPJMESA-N
XLogP4.15
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(5R)-7-[(3-methoxyphenyl)methyl]-2-(4,4,4-trifluorobutyl)-2,7-diazaspiro[4.5]decan-6-one
CID 25395770
7-[(3-methylphenyl)methyl]-2-[(6-methyl-2-pyridinyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
CID 45205279
(5R)-2-(1H-imidazol-2-ylmethyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
CID 29002413
2-[(3-methylphenyl)methyl]-7-(3,3,3-trifluoropropanoyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 131642620
N-tert-butyl-7-[(3-methylphenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide
CID 45222420
(5R)-N-tert-butyl-7-[(3-methylphenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide
CID 25447593
2-(cyclopropanecarbonyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
CID 45245252
2-butanoyl-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
CID 45179241
(5R)-7-[(4-methoxyphenyl)methyl]-2-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.4]nonan-1-one
CID 97373838
(5R)-2-[(3-methylphenyl)methyl]-7-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 97373826
(5S)-7-[(3-methylphenyl)methyl]-2-pyridin-2-yl-2,7-diazaspiro[4.5]decan-6-one
CID 42344770
2-(3-methylbutanoyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
CID 45198587

Frequently Asked Questions

What is the IUPAC name of (5S)-7-[(3-methylphenyl)methyl]-2-(4,4,4-trifluorobutyl)-2,7-diazaspiro[4.5]decan-6-one?
The IUPAC name of (5S)-7-[(3-methylphenyl)methyl]-2-(4,4,4-trifluorobutyl)-2,7-diazaspiro[4.5]decan-6-one (CID 42113986) is (5S)-7-[(3-methylphenyl)methyl]-2-(4,4,4-trifluorobutyl)-2,7-diazaspiro[4.5]decan-6-one.
What is the SMILES notation for (5S)-7-[(3-methylphenyl)methyl]-2-(4,4,4-trifluorobutyl)-2,7-diazaspiro[4.5]decan-6-one?
The canonical SMILES for (5S)-7-[(3-methylphenyl)methyl]-2-(4,4,4-trifluorobutyl)-2,7-diazaspiro[4.5]decan-6-one is Cc1cccc(CN2CCC[C@@]3(CCN(CCCC(F)(F)F)C3)C2=O)c1.
What is the InChIKey of (5S)-7-[(3-methylphenyl)methyl]-2-(4,4,4-trifluorobutyl)-2,7-diazaspiro[4.5]decan-6-one?
The InChIKey is UKOFPHHLIQIQDS-IBGZPJMESA-N. The full InChI is InChI=1S/C20H27F3N2O/c1-16-5-2-6-17(13-16)14-25-11-3-7-19(18(25)26)9-12-24(15-19)10-4-8-20(21,22)23/h2,5-6,13H,3-4,7-12,14-15H2,1H3/t19-/m0/s1.
What are the key properties of (5S)-7-[(3-methylphenyl)methyl]-2-(4,4,4-trifluorobutyl)-2,7-diazaspiro[4.5]decan-6-one?
(5S)-7-[(3-methylphenyl)methyl]-2-(4,4,4-trifluorobutyl)-2,7-diazaspiro[4.5]decan-6-one has a molecular weight of 368.44 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-[(3-methylphenyl)methyl]-2-(4,4,4-trifluorobutyl)-2,7-diazaspiro[4.5]decan-6-one is sourced from PubChem (CID 42113986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).