4-[(6R,9S,10S)-9-hydroxy-10-methyl-3,5-dioxo-2,4-diazatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile

C17H14F3N3O3 — CID 148910452

IUPAC4-[(6R,9S,10S)-9-hydroxy-10-methyl-3,5-dioxo-2,4-diazatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile
SMILESC[C@H]1C2C[C@H](O)C1N1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]21
InChIInChI=1S/C17H14F3N3O3/c1-7-10-5-12(24)13(7)23-14(10)15(25)22(16(23)26)9-3-2-8(6-21)11(4-9)17(18,19)20/h2-4,7,10,12-14,24H,5H2,1H3/t7-,10?,12-,13?,14+/m0/s1
InChIKeyPINITBZBRWUHAG-XYTFZNISSA-N
MW365.31 g/mol
LogP2.11
Rot. Bonds1

About 4-[(6R,9S,10S)-9-hydroxy-10-methyl-3,5-dioxo-2,4-diazatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile

4-[(6R,9S,10S)-9-hydroxy-10-methyl-3,5-dioxo-2,4-diazatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 148910452) has the molecular formula C17H14F3N3O3 and a molecular weight of 365.31 g/mol. Its IUPAC name is 4-[(6R,9S,10S)-9-hydroxy-10-methyl-3,5-dioxo-2,4-diazatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(6R,9S,10S)-9-hydroxy-10-methyl-3,5-dioxo-2,4-diazatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID148910452
Molecular FormulaC17H14F3N3O3
Molecular Weight365.31 g/mol
Exact Mass365.10
IUPAC Name4-[(6R,9S,10S)-9-hydroxy-10-methyl-3,5-dioxo-2,4-diazatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile
SMILESC[C@H]1C2C[C@H](O)C1N1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]21
InChIInChI=1S/C17H14F3N3O3/c1-7-10-5-12(24)13(7)23-14(10)15(25)22(16(23)26)9-3-2-8(6-21)11(4-9)17(18,19)20/h2-4,7,10,12-14,24H,5H2,1H3/t7-,10?,12-,13?,14+/m0/s1
InChIKeyPINITBZBRWUHAG-XYTFZNISSA-N
XLogP2.11
TPSA84.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.31
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

Analyze 4-[(6R,9S,10S)-9-hydroxy-10-methyl-3,5-dioxo-2,4-diazatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile with MolForge

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Related Compounds

4-[(1S,6R,7R)-3,5-dioxo-2,4-diazatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-(trifluoromethyl)benzonitrile
CID 23598962
4-[(1R,6R)-8-(2,2,3,3,4,4,5,5,5-nonafluoropentanoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile
CID 58595600
4-[(1S,6R,7S)-3,5-dioxo-8-(2,2,2-trifluoroethylsulfonyl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile
CID 87778835
4-[(1S,6R,7S)-8-(1,2-oxazole-5-carbonyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile
CID 69308422
4-[(1R,6S)-3,5-dioxo-8-(2-phenylsulfanylacetyl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile
CID 71051582
4-(3,3,4,4-tetramethyl-2,5-dioxopyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 18409445
4-(5,6-dihydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl)-2-(trifluoromethyl)benzonitrile
CID 10200756
4-[(3aS,4S,5R,6S,7R,7aR)-5,6-dihydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 23394937
4-[(3aR,5S,6S,7aS)-5,6-dihydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 10194233
4-[4-methyl-3-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 46889872
4-[(4R,7S)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 142266909
4-[(1S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(trifluoromethyl)benzonitrile
CID 118732596

Frequently Asked Questions

What is the IUPAC name of 4-[(6R,9S,10S)-9-hydroxy-10-methyl-3,5-dioxo-2,4-diazatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(6R,9S,10S)-9-hydroxy-10-methyl-3,5-dioxo-2,4-diazatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile (CID 148910452) is 4-[(6R,9S,10S)-9-hydroxy-10-methyl-3,5-dioxo-2,4-diazatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(6R,9S,10S)-9-hydroxy-10-methyl-3,5-dioxo-2,4-diazatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(6R,9S,10S)-9-hydroxy-10-methyl-3,5-dioxo-2,4-diazatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile is C[C@H]1C2C[C@H](O)C1N1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]21.
What is the InChIKey of 4-[(6R,9S,10S)-9-hydroxy-10-methyl-3,5-dioxo-2,4-diazatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is PINITBZBRWUHAG-XYTFZNISSA-N. The full InChI is InChI=1S/C17H14F3N3O3/c1-7-10-5-12(24)13(7)23-14(10)15(25)22(16(23)26)9-3-2-8(6-21)11(4-9)17(18,19)20/h2-4,7,10,12-14,24H,5H2,1H3/t7-,10?,12-,13?,14+/m0/s1.
What are the key properties of 4-[(6R,9S,10S)-9-hydroxy-10-methyl-3,5-dioxo-2,4-diazatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile?
4-[(6R,9S,10S)-9-hydroxy-10-methyl-3,5-dioxo-2,4-diazatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 365.31 g/mol, XLogP of 2.11, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6R,9S,10S)-9-hydroxy-10-methyl-3,5-dioxo-2,4-diazatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 148910452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).