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

C19H12F3N5O4 — CID 69308422

IUPAC4-[(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
SMILESN#Cc1ccc(N2C(=O)[C@H]3[C@@H]4C[C@@H](CN4C(=O)c4ccno4)N3C2=O)cc1C(F)(F)F
InChIInChI=1S/C19H12F3N5O4/c20-19(21,22)12-5-10(2-1-9(12)7-23)27-17(29)15-13-6-11(26(15)18(27)30)8-25(13)16(28)14-3-4-24-31-14/h1-5,11,13,15H,6,8H2/t11-,13-,15+/m0/s1
InChIKeyXPJLZMSJEQHAFG-CORIIIEPSA-N
MW431.33 g/mol
LogP2.00
Rot. Bonds2

About 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

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 (PubChem CID 69308422) has the molecular formula C19H12F3N5O4 and a molecular weight of 431.33 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID69308422
Molecular FormulaC19H12F3N5O4
Molecular Weight431.33 g/mol
Exact Mass431.08
IUPAC Name4-[(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
SMILESN#Cc1ccc(N2C(=O)[C@H]3[C@@H]4C[C@@H](CN4C(=O)c4ccno4)N3C2=O)cc1C(F)(F)F
InChIInChI=1S/C19H12F3N5O4/c20-19(21,22)12-5-10(2-1-9(12)7-23)27-17(29)15-13-6-11(26(15)18(27)30)8-25(13)16(28)14-3-4-24-31-14/h1-5,11,13,15H,6,8H2/t11-,13-,15+/m0/s1
InChIKeyXPJLZMSJEQHAFG-CORIIIEPSA-N
XLogP2.00
TPSA110.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.33
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-[(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-[(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-[(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
(1S,6R,7S)-4-(4-cyano-3-iodophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylic acid
CID 23599016
4-[(1S,7S)-8-[4-fluoro-3-(trifluoromethyl)benzoyl]-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]naphthalene-1-carbonitrile
CID 70022696
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
(6R,7R)-8-[2-(trifluoromethyl)benzoyl]-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione
CID 59810894
5-[(1R,6S)-3,5-dioxo-8-[2-(trifluoromethyl)benzoyl]-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylpyridine-2-carbonitrile
CID 71051682
2-chloro-4-[(1S,6S,7S)-3,5-dioxo-8-[2-(trifluoromethyl)benzoyl]-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbenzonitrile
CID 69306594
(1S,6R,7S)-4-(4-cyano-3-iodophenyl)-N-(4-fluorophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide
CID 23599018
3,5-dioxo-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylic acid
CID 22244218

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1ccc(N2C(=O)[C@H]3[C@@H]4C[C@@H](CN4C(=O)c4ccno4)N3C2=O)cc1C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is XPJLZMSJEQHAFG-CORIIIEPSA-N. The full InChI is InChI=1S/C19H12F3N5O4/c20-19(21,22)12-5-10(2-1-9(12)7-23)27-17(29)15-13-6-11(26(15)18(27)30)8-25(13)16(28)14-3-4-24-31-14/h1-5,11,13,15H,6,8H2/t11-,13-,15+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 431.33 g/mol, XLogP of 2.00, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 69308422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).