(5S,7R)-7-methyl-3-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydrocinnolin-5-ol

C16H15F3N2O — CID 68839823

IUPAC(5S,7R)-7-methyl-3-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydrocinnolin-5-ol
SMILESC[C@@H]1Cc2nnc(-c3cccc(C(F)(F)F)c3)cc2[C@@H](O)C1
InChIInChI=1S/C16H15F3N2O/c1-9-5-14-12(15(22)6-9)8-13(20-21-14)10-3-2-4-11(7-10)16(17,18)19/h2-4,7-9,15,22H,5-6H2,1H3/t9-,15+/m1/s1
InChIKeyJGEKYWPZONHOTN-PSLIRLAXSA-N
MW308.30 g/mol
LogP3.78
Rot. Bonds1

About (5S,7R)-7-methyl-3-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydrocinnolin-5-ol

(5S,7R)-7-methyl-3-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydrocinnolin-5-ol (PubChem CID 68839823) has the molecular formula C16H15F3N2O and a molecular weight of 308.30 g/mol. Its IUPAC name is (5S,7R)-7-methyl-3-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydrocinnolin-5-ol.

Molecular Properties

Compound Name(5S,7R)-7-methyl-3-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydrocinnolin-5-ol
PubChem CID68839823
Molecular FormulaC16H15F3N2O
Molecular Weight308.30 g/mol
Exact Mass308.11
IUPAC Name(5S,7R)-7-methyl-3-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydrocinnolin-5-ol
SMILESC[C@@H]1Cc2nnc(-c3cccc(C(F)(F)F)c3)cc2[C@@H](O)C1
InChIInChI=1S/C16H15F3N2O/c1-9-5-14-12(15(22)6-9)8-13(20-21-14)10-3-2-4-11(7-10)16(17,18)19/h2-4,7-9,15,22H,5-6H2,1H3/t9-,15+/m1/s1
InChIKeyJGEKYWPZONHOTN-PSLIRLAXSA-N
XLogP3.78
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.30
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (5S,7R)-7-methyl-3-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydrocinnolin-5-ol with MolForge

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Related Compounds

5-hydroxy-3-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydrocinnoline-7-carboxylic acid
CID 23086711
[7-methyl-3-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydrocinnolin-5-yl] (2S)-2-aminopropanoate
CID 10249115
[7-methyl-3-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydrocinnolin-5-yl] morpholine-4-carboxylate;hydrochloride
CID 69248814
[(5R,7S)-7-methyl-3-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydrocinnolin-5-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 68841548
7-methyl-3-[3-(trifluoromethyl)phenyl]cinnolin-5-ol
CID 135458024
2,4-dimethyl-6-[3-(trifluoromethyl)phenyl]pyridine
CID 119015408
4-methoxy-3-methylsulfanyl-6-[3-(trifluoromethyl)phenyl]pyridazine
CID 19959667
4-cyclopropyl-6-[3-(trifluoromethyl)phenyl]pyrimidine
CID 74237104
7-methyl-2-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 117157015
6-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-ol
CID 58484062
N,N-diethyl-6-[3-(trifluoromethyl)phenyl]pyridazin-3-amine
CID 71528502
N-ethyl-6-[3-(trifluoromethyl)phenyl]pyridazin-3-amine
CID 62201435

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-7-methyl-3-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydrocinnolin-5-ol?
The IUPAC name of (5S,7R)-7-methyl-3-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydrocinnolin-5-ol (CID 68839823) is (5S,7R)-7-methyl-3-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydrocinnolin-5-ol.
What is the SMILES notation for (5S,7R)-7-methyl-3-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydrocinnolin-5-ol?
The canonical SMILES for (5S,7R)-7-methyl-3-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydrocinnolin-5-ol is C[C@@H]1Cc2nnc(-c3cccc(C(F)(F)F)c3)cc2[C@@H](O)C1.
What is the InChIKey of (5S,7R)-7-methyl-3-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydrocinnolin-5-ol?
The InChIKey is JGEKYWPZONHOTN-PSLIRLAXSA-N. The full InChI is InChI=1S/C16H15F3N2O/c1-9-5-14-12(15(22)6-9)8-13(20-21-14)10-3-2-4-11(7-10)16(17,18)19/h2-4,7-9,15,22H,5-6H2,1H3/t9-,15+/m1/s1.
What are the key properties of (5S,7R)-7-methyl-3-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydrocinnolin-5-ol?
(5S,7R)-7-methyl-3-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydrocinnolin-5-ol has a molecular weight of 308.30 g/mol, XLogP of 3.78, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-7-methyl-3-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydrocinnolin-5-ol is sourced from PubChem (CID 68839823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).