(6R,7R)-8-propanoyl-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione

C17H16F3N3O3 — CID 59810874

IUPAC(6R,7R)-8-propanoyl-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCCC(=O)N1CC2C[C@@H]1[C@@H]1C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)N21
InChIInChI=1S/C17H16F3N3O3/c1-2-13(24)21-8-11-7-12(21)14-15(25)23(16(26)22(11)14)10-5-3-4-9(6-10)17(18,19)20/h3-6,11-12,14H,2,7-8H2,1H3/t11?,12-,14-/m1/s1
InChIKeyOCIFCFSGVGXLPP-JWCMVYSZSA-N
MW367.33 g/mol
LogP2.24
Rot. Bonds2

About (6R,7R)-8-propanoyl-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione

(6R,7R)-8-propanoyl-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 59810874) has the molecular formula C17H16F3N3O3 and a molecular weight of 367.33 g/mol. Its IUPAC name is (6R,7R)-8-propanoyl-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(6R,7R)-8-propanoyl-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID59810874
Molecular FormulaC17H16F3N3O3
Molecular Weight367.33 g/mol
Exact Mass367.11
IUPAC Name(6R,7R)-8-propanoyl-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCCC(=O)N1CC2C[C@@H]1[C@@H]1C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)N21
InChIInChI=1S/C17H16F3N3O3/c1-2-13(24)21-8-11-7-12(21)14-15(25)23(16(26)22(11)14)10-5-3-4-9(6-10)17(18,19)20/h3-6,11-12,14H,2,7-8H2,1H3/t11?,12-,14-/m1/s1
InChIKeyOCIFCFSGVGXLPP-JWCMVYSZSA-N
XLogP2.24
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.33
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,5-dioxo-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylic acid
CID 22244218
(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
(6R,7R)-8-(2,2-diphenylacetyl)-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione
CID 58595389
(6S)-4-naphthalen-1-yl-8-propanoyl-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione
CID 71058714
N-[2-(3,4-dimethoxyphenyl)ethyl]-3,5-dioxo-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide
CID 22244159
(6R,7R)-N-tert-butyl-3,5-dioxo-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide;(6R,7R)-3,5-dioxo-N-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide;methyl (6R,7R)-3,5-dioxo-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate;(6R,7R)-8-propanoyl-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione;(6R,7R)-8-propan-2-ylsulfonyl-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione
CID 157123901
5-hydroxy-8-propanoyl-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one
CID 90739298
4-naphthalen-1-yl-8-(2,2,3,3,4,4,5,5,5-nonafluoropentanoyl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione
CID 23599202
(1R,2R,6S,7R)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 21239547
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
5-ethyl-3-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
CID 61314233
8-(3-bromobenzoyl)-4-naphthalen-1-yl-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione
CID 22244339

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-8-propanoyl-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (6R,7R)-8-propanoyl-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione (CID 59810874) is (6R,7R)-8-propanoyl-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (6R,7R)-8-propanoyl-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (6R,7R)-8-propanoyl-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione is CCC(=O)N1CC2C[C@@H]1[C@@H]1C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)N21.
What is the InChIKey of (6R,7R)-8-propanoyl-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is OCIFCFSGVGXLPP-JWCMVYSZSA-N. The full InChI is InChI=1S/C17H16F3N3O3/c1-2-13(24)21-8-11-7-12(21)14-15(25)23(16(26)22(11)14)10-5-3-4-9(6-10)17(18,19)20/h3-6,11-12,14H,2,7-8H2,1H3/t11?,12-,14-/m1/s1.
What are the key properties of (6R,7R)-8-propanoyl-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione?
(6R,7R)-8-propanoyl-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 367.33 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-8-propanoyl-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 59810874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).