1-[(1R,7S)-3,5-dihydroxy-4-[3-(trifluoromethyl)phenyl]-4,8-diazatricyclo[5.2.2.02,6]undeca-2,5-dien-8-yl]ethanone

C18H17F3N2O3 — CID 91009974

IUPAC1-[(1R,7S)-3,5-dihydroxy-4-[3-(trifluoromethyl)phenyl]-4,8-diazatricyclo[5.2.2.02,6]undeca-2,5-dien-8-yl]ethanone
SMILESCC(=O)N1C[C@@H]2CC[C@H]1c1c2c(O)n(-c2cccc(C(F)(F)F)c2)c1O
InChIInChI=1S/C18H17F3N2O3/c1-9(24)22-8-10-5-6-13(22)15-14(10)16(25)23(17(15)26)12-4-2-3-11(7-12)18(19,20)21/h2-4,7,10,13,25-26H,5-6,8H2,1H3/t10-,13-/m0/s1
InChIKeyZMTBJSFQPMZQCZ-GWCFXTLKSA-N
MW366.34 g/mol
LogP3.69
Rot. Bonds1

About 1-[(1R,7S)-3,5-dihydroxy-4-[3-(trifluoromethyl)phenyl]-4,8-diazatricyclo[5.2.2.02,6]undeca-2,5-dien-8-yl]ethanone

1-[(1R,7S)-3,5-dihydroxy-4-[3-(trifluoromethyl)phenyl]-4,8-diazatricyclo[5.2.2.02,6]undeca-2,5-dien-8-yl]ethanone (PubChem CID 91009974) has the molecular formula C18H17F3N2O3 and a molecular weight of 366.34 g/mol. Its IUPAC name is 1-[(1R,7S)-3,5-dihydroxy-4-[3-(trifluoromethyl)phenyl]-4,8-diazatricyclo[5.2.2.02,6]undeca-2,5-dien-8-yl]ethanone.

Molecular Properties

Compound Name1-[(1R,7S)-3,5-dihydroxy-4-[3-(trifluoromethyl)phenyl]-4,8-diazatricyclo[5.2.2.02,6]undeca-2,5-dien-8-yl]ethanone
PubChem CID91009974
Molecular FormulaC18H17F3N2O3
Molecular Weight366.34 g/mol
Exact Mass366.12
IUPAC Name1-[(1R,7S)-3,5-dihydroxy-4-[3-(trifluoromethyl)phenyl]-4,8-diazatricyclo[5.2.2.02,6]undeca-2,5-dien-8-yl]ethanone
SMILESCC(=O)N1C[C@@H]2CC[C@H]1c1c2c(O)n(-c2cccc(C(F)(F)F)c2)c1O
InChIInChI=1S/C18H17F3N2O3/c1-9(24)22-8-10-5-6-13(22)15-14(10)16(25)23(17(15)26)12-4-2-3-11(7-12)18(19,20)21/h2-4,7,10,13,25-26H,5-6,8H2,1H3/t10-,13-/m0/s1
InChIKeyZMTBJSFQPMZQCZ-GWCFXTLKSA-N
XLogP3.69
TPSA65.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.34
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,7S,8R)-8-sulfanyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
CID 91144651
(1R,7R,8R)-8-phenyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
CID 91322438
(1S,7R)-5-hydroxy-4-[3-(trifluoromethyl)phenyl]-2,4-diazatricyclo[5.2.1.02,6]dec-5-en-3-one
CID 91170027
5-hydroxy-8-propanoyl-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one
CID 90739298
1-acetyl-N-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]pyrrolidine-2-carboxamide
CID 126779984
1-[4-[1-[3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]piperazin-1-yl]ethanone
CID 11703667
1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 51063840
(4S,7R)-5-(hydroxymethyl)-2-[3-(trifluoromethyl)phenyl]-4,7-dihydro-4,7-epoxyisoindole-1,3-diol
CID 91323213
5-acetyl-3-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-2,4-dione
CID 80649586
1-cyclopropyl-3-(trifluoromethyl)benzene
CID 12509713
1-[(3S)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]but-2-yn-1-one
CID 42520939
5,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 117017973

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,7S)-3,5-dihydroxy-4-[3-(trifluoromethyl)phenyl]-4,8-diazatricyclo[5.2.2.02,6]undeca-2,5-dien-8-yl]ethanone?
The IUPAC name of 1-[(1R,7S)-3,5-dihydroxy-4-[3-(trifluoromethyl)phenyl]-4,8-diazatricyclo[5.2.2.02,6]undeca-2,5-dien-8-yl]ethanone (CID 91009974) is 1-[(1R,7S)-3,5-dihydroxy-4-[3-(trifluoromethyl)phenyl]-4,8-diazatricyclo[5.2.2.02,6]undeca-2,5-dien-8-yl]ethanone.
What is the SMILES notation for 1-[(1R,7S)-3,5-dihydroxy-4-[3-(trifluoromethyl)phenyl]-4,8-diazatricyclo[5.2.2.02,6]undeca-2,5-dien-8-yl]ethanone?
The canonical SMILES for 1-[(1R,7S)-3,5-dihydroxy-4-[3-(trifluoromethyl)phenyl]-4,8-diazatricyclo[5.2.2.02,6]undeca-2,5-dien-8-yl]ethanone is CC(=O)N1C[C@@H]2CC[C@H]1c1c2c(O)n(-c2cccc(C(F)(F)F)c2)c1O.
What is the InChIKey of 1-[(1R,7S)-3,5-dihydroxy-4-[3-(trifluoromethyl)phenyl]-4,8-diazatricyclo[5.2.2.02,6]undeca-2,5-dien-8-yl]ethanone?
The InChIKey is ZMTBJSFQPMZQCZ-GWCFXTLKSA-N. The full InChI is InChI=1S/C18H17F3N2O3/c1-9(24)22-8-10-5-6-13(22)15-14(10)16(25)23(17(15)26)12-4-2-3-11(7-12)18(19,20)21/h2-4,7,10,13,25-26H,5-6,8H2,1H3/t10-,13-/m0/s1.
What are the key properties of 1-[(1R,7S)-3,5-dihydroxy-4-[3-(trifluoromethyl)phenyl]-4,8-diazatricyclo[5.2.2.02,6]undeca-2,5-dien-8-yl]ethanone?
1-[(1R,7S)-3,5-dihydroxy-4-[3-(trifluoromethyl)phenyl]-4,8-diazatricyclo[5.2.2.02,6]undeca-2,5-dien-8-yl]ethanone has a molecular weight of 366.34 g/mol, XLogP of 3.69, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,7S)-3,5-dihydroxy-4-[3-(trifluoromethyl)phenyl]-4,8-diazatricyclo[5.2.2.02,6]undeca-2,5-dien-8-yl]ethanone is sourced from PubChem (CID 91009974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).