1-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-(2-isoquinolin-1-ylethyl)cyclohexyl]ethanone

C26H25ClF3NO — CID 58317298

IUPAC1-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-(2-isoquinolin-1-ylethyl)cyclohexyl]ethanone
SMILESO=C(CC1CCC(CCc2nccc3ccccc23)CC1)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C26H25ClF3NO/c27-23-11-10-20(26(28,29)30)16-22(23)25(32)15-18-7-5-17(6-8-18)9-12-24-21-4-2-1-3-19(21)13-14-31-24/h1-4,10-11,13-14,16-18H,5-9,12,15H2
InChIKeyGVNZMNLZINHKOZ-UHFFFAOYSA-N
MW459.94 g/mol
LogP7.92
Rot. Bonds6

About 1-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-(2-isoquinolin-1-ylethyl)cyclohexyl]ethanone

1-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-(2-isoquinolin-1-ylethyl)cyclohexyl]ethanone (PubChem CID 58317298) has the molecular formula C26H25ClF3NO and a molecular weight of 459.94 g/mol. Its IUPAC name is 1-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-(2-isoquinolin-1-ylethyl)cyclohexyl]ethanone.

Molecular Properties

Compound Name1-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-(2-isoquinolin-1-ylethyl)cyclohexyl]ethanone
PubChem CID58317298
Molecular FormulaC26H25ClF3NO
Molecular Weight459.94 g/mol
Exact Mass459.16
IUPAC Name1-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-(2-isoquinolin-1-ylethyl)cyclohexyl]ethanone
SMILESO=C(CC1CCC(CCc2nccc3ccccc23)CC1)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C26H25ClF3NO/c27-23-11-10-20(26(28,29)30)16-22(23)25(32)15-18-7-5-17(6-8-18)9-12-24-21-4-2-1-3-19(21)13-14-31-24/h1-4,10-11,13-14,16-18H,5-9,12,15H2
InChIKeyGVNZMNLZINHKOZ-UHFFFAOYSA-N
XLogP7.92
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.94
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-(2-isoquinolin-1-ylethyl)cyclohexyl]ethanone with MolForge

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Related Compounds

[5-(2-Chlorophenyl)-1-pentylpyrrol-3-yl]-naphthalen-1-ylmethanone
CID 16049784
(5-(4-chlorophenyl)-1-pentyl-1H-pyrrol-3-yl)(naphthalen-1-yl)methanone
CID 44418367
Insnnvnwdycobu-uhfffaoysa-
CID 13147660
1-(2,5-Dichlorophenyl)-3-(4-quinolinyl)-2-propen-1-one
CID 10359122
2-chloro-N-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]benzamide
CID 121332518
4-chloro-N-[(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propyl]benzamide
CID 132108380
(E)-1-(3,4-dichlorophenyl)-3-quinolin-4-ylprop-2-en-1-one
CID 10592356
(3-Chlorophenyl)[1-(isoquinolin-5-ylmethyl)piperidin-3-yl]methanone
CID 16187607
(4-Chlorophenyl)[1-(8-quinolinylmethyl)-3-piperidinyl]methanone
CID 16189937
(4-Chlorophenyl)[1-(quinolin-6-ylmethyl)piperidin-3-yl]methanone
CID 16190864
(4-Chlorophenyl)[1-(quinolin-5-ylmethyl)piperidin-3-yl]methanone
CID 16191138
(Z)-1-(2,5-dichlorophenyl)-3-quinolin-4-ylprop-2-en-1-one
CID 44364642

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-(2-isoquinolin-1-ylethyl)cyclohexyl]ethanone?
The IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-(2-isoquinolin-1-ylethyl)cyclohexyl]ethanone (CID 58317298) is 1-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-(2-isoquinolin-1-ylethyl)cyclohexyl]ethanone.
What is the SMILES notation for 1-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-(2-isoquinolin-1-ylethyl)cyclohexyl]ethanone?
The canonical SMILES for 1-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-(2-isoquinolin-1-ylethyl)cyclohexyl]ethanone is O=C(CC1CCC(CCc2nccc3ccccc23)CC1)c1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of 1-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-(2-isoquinolin-1-ylethyl)cyclohexyl]ethanone?
The InChIKey is GVNZMNLZINHKOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF3NO/c27-23-11-10-20(26(28,29)30)16-22(23)25(32)15-18-7-5-17(6-8-18)9-12-24-21-4-2-1-3-19(21)13-14-31-24/h1-4,10-11,13-14,16-18H,5-9,12,15H2.
What are the key properties of 1-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-(2-isoquinolin-1-ylethyl)cyclohexyl]ethanone?
1-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-(2-isoquinolin-1-ylethyl)cyclohexyl]ethanone has a molecular weight of 459.94 g/mol, XLogP of 7.92, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-(2-isoquinolin-1-ylethyl)cyclohexyl]ethanone is sourced from PubChem (CID 58317298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).