(E)-3-[3-(trifluoromethyl)phenyl]-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one

C20H19F3N2O — CID 46224714

IUPAC(E)-3-[3-(trifluoromethyl)phenyl]-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one
SMILESCc1nn(C(=O)/C=C/c2cccc(C(F)(F)F)c2)c2c1[C@H]1[C@@H](C2)C1(C)C
InChIInChI=1S/C20H19F3N2O/c1-11-17-15(10-14-18(17)19(14,2)3)25(24-11)16(26)8-7-12-5-4-6-13(9-12)20(21,22)23/h4-9,14,18H,10H2,1-3H3/b8-7+/t14-,18-/m1/s1
InChIKeyRAEXFDVJMFJGFO-WXVPVVBVSA-N
MW360.38 g/mol
LogP4.86
Rot. Bonds2

About (E)-3-[3-(trifluoromethyl)phenyl]-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one

(E)-3-[3-(trifluoromethyl)phenyl]-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one (PubChem CID 46224714) has the molecular formula C20H19F3N2O and a molecular weight of 360.38 g/mol. Its IUPAC name is (E)-3-[3-(trifluoromethyl)phenyl]-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[3-(trifluoromethyl)phenyl]-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one
PubChem CID46224714
Molecular FormulaC20H19F3N2O
Molecular Weight360.38 g/mol
Exact Mass360.14
IUPAC Name(E)-3-[3-(trifluoromethyl)phenyl]-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one
SMILESCc1nn(C(=O)/C=C/c2cccc(C(F)(F)F)c2)c2c1[C@H]1[C@@H](C2)C1(C)C
InChIInChI=1S/C20H19F3N2O/c1-11-17-15(10-14-18(17)19(14,2)3)25(24-11)16(26)8-7-12-5-4-6-13(9-12)20(21,22)23/h4-9,14,18H,10H2,1-3H3/b8-7+/t14-,18-/m1/s1
InChIKeyRAEXFDVJMFJGFO-WXVPVVBVSA-N
XLogP4.86
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(trifluoromethyl)phenyl]-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-[3-(trifluoromethyl)phenyl]-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one (CID 46224714) is (E)-3-[3-(trifluoromethyl)phenyl]-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-[3-(trifluoromethyl)phenyl]-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-[3-(trifluoromethyl)phenyl]-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one is Cc1nn(C(=O)/C=C/c2cccc(C(F)(F)F)c2)c2c1[C@H]1[C@@H](C2)C1(C)C.
What is the InChIKey of (E)-3-[3-(trifluoromethyl)phenyl]-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one?
The InChIKey is RAEXFDVJMFJGFO-WXVPVVBVSA-N. The full InChI is InChI=1S/C20H19F3N2O/c1-11-17-15(10-14-18(17)19(14,2)3)25(24-11)16(26)8-7-12-5-4-6-13(9-12)20(21,22)23/h4-9,14,18H,10H2,1-3H3/b8-7+/t14-,18-/m1/s1.
What are the key properties of (E)-3-[3-(trifluoromethyl)phenyl]-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one?
(E)-3-[3-(trifluoromethyl)phenyl]-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one has a molecular weight of 360.38 g/mol, XLogP of 4.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(trifluoromethyl)phenyl]-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one is sourced from PubChem (CID 46224714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).