(7R)-8-[2-(4-chlorophenoxy)acetyl]-5-hydroxy-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one

C22H17ClF3N3O4 — CID 90937431

IUPAC(7R)-8-[2-(4-chlorophenoxy)acetyl]-5-hydroxy-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one
SMILESO=C(COc1ccc(Cl)cc1)N1CC2C[C@@H]1c1c(O)n(-c3cccc(C(F)(F)F)c3)c(=O)n12
InChIInChI=1S/C22H17ClF3N3O4/c23-13-4-6-16(7-5-13)33-11-18(30)27-10-15-9-17(27)19-20(31)29(21(32)28(15)19)14-3-1-2-12(8-14)22(24,25)26/h1-8,15,17,31H,9-11H2/t15?,17-/m1/s1
InChIKeyACXVHTGFIWUESK-OMOCHNIRSA-N
MW479.84 g/mol
LogP3.92
Rot. Bonds4

About (7R)-8-[2-(4-chlorophenoxy)acetyl]-5-hydroxy-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one

(7R)-8-[2-(4-chlorophenoxy)acetyl]-5-hydroxy-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one (PubChem CID 90937431) has the molecular formula C22H17ClF3N3O4 and a molecular weight of 479.84 g/mol. Its IUPAC name is (7R)-8-[2-(4-chlorophenoxy)acetyl]-5-hydroxy-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one.

Molecular Properties

Compound Name(7R)-8-[2-(4-chlorophenoxy)acetyl]-5-hydroxy-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one
PubChem CID90937431
Molecular FormulaC22H17ClF3N3O4
Molecular Weight479.84 g/mol
Exact Mass479.09
IUPAC Name(7R)-8-[2-(4-chlorophenoxy)acetyl]-5-hydroxy-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one
SMILESO=C(COc1ccc(Cl)cc1)N1CC2C[C@@H]1c1c(O)n(-c3cccc(C(F)(F)F)c3)c(=O)n12
InChIInChI=1S/C22H17ClF3N3O4/c23-13-4-6-16(7-5-13)33-11-18(30)27-10-15-9-17(27)19-20(31)29(21(32)28(15)19)14-3-1-2-12(8-14)22(24,25)26/h1-8,15,17,31H,9-11H2/t15?,17-/m1/s1
InChIKeyACXVHTGFIWUESK-OMOCHNIRSA-N
XLogP3.92
TPSA76.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.84
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-hydroxy-8-propanoyl-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one
CID 90739298
(7R)-8-[2-(fluoromethyl)benzoyl]-5-hydroxy-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one
CID 91471200
2-chloro-4-[(1R)-8-[2-(4-chlorophenoxy)acetyl]-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-3-methylbenzonitrile
CID 91326610
(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-4-[3-(trifluoromethyl)phenyl]-2,4-diazatricyclo[5.2.1.02,6]deca-5,8-dien-3-one
CID 91060859
(2-chlorophenyl)methyl (1S,7S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxylate
CID 91467217
5-[(1S,7S)-5-hydroxy-8-(2-methoxyacetyl)-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-3-methylpyridine-2-carbonitrile
CID 91114313
(1R)-5-hydroxy-4-naphthalen-1-yl-8-(2,2,2-trifluoroacetyl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one
CID 90950122
4-[(1S,7S)-5-hydroxy-8-(3-methylbenzoyl)-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-2-(trifluoromethyl)benzonitrile
CID 91091832
(4-methoxyphenyl) 5-hydroxy-4-naphthalen-1-yl-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxylate
CID 91395737
(1S,7S)-N-(3,5-dichlorophenyl)-5-hydroxy-4-naphthalen-1-yl-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxamide
CID 90858155
2-phenoxy-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 3554555

Frequently Asked Questions

What is the IUPAC name of (7R)-8-[2-(4-chlorophenoxy)acetyl]-5-hydroxy-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one?
The IUPAC name of (7R)-8-[2-(4-chlorophenoxy)acetyl]-5-hydroxy-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one (CID 90937431) is (7R)-8-[2-(4-chlorophenoxy)acetyl]-5-hydroxy-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one.
What is the SMILES notation for (7R)-8-[2-(4-chlorophenoxy)acetyl]-5-hydroxy-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one?
The canonical SMILES for (7R)-8-[2-(4-chlorophenoxy)acetyl]-5-hydroxy-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one is O=C(COc1ccc(Cl)cc1)N1CC2C[C@@H]1c1c(O)n(-c3cccc(C(F)(F)F)c3)c(=O)n12.
What is the InChIKey of (7R)-8-[2-(4-chlorophenoxy)acetyl]-5-hydroxy-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one?
The InChIKey is ACXVHTGFIWUESK-OMOCHNIRSA-N. The full InChI is InChI=1S/C22H17ClF3N3O4/c23-13-4-6-16(7-5-13)33-11-18(30)27-10-15-9-17(27)19-20(31)29(21(32)28(15)19)14-3-1-2-12(8-14)22(24,25)26/h1-8,15,17,31H,9-11H2/t15?,17-/m1/s1.
What are the key properties of (7R)-8-[2-(4-chlorophenoxy)acetyl]-5-hydroxy-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one?
(7R)-8-[2-(4-chlorophenoxy)acetyl]-5-hydroxy-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one has a molecular weight of 479.84 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-8-[2-(4-chlorophenoxy)acetyl]-5-hydroxy-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one is sourced from PubChem (CID 90937431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).