1-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-[2-(8-methylquinolin-5-yl)ethyl]cyclohexyl]ethanone

C27H27ClF3NO — CID 58317314

IUPAC1-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-[2-(8-methylquinolin-5-yl)ethyl]cyclohexyl]ethanone
SMILESCc1ccc(CCC2CCC(CC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)c2cccnc12
InChIInChI=1S/C27H27ClF3NO/c1-17-4-10-20(22-3-2-14-32-26(17)22)11-9-18-5-7-19(8-6-18)15-25(33)23-16-21(27(29,30)31)12-13-24(23)28/h2-4,10,12-14,16,18-19H,5-9,11,15H2,1H3
InChIKeyPBFCADRNCHZGAP-UHFFFAOYSA-N
MW473.97 g/mol
LogP8.23
Rot. Bonds6

About 1-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-[2-(8-methylquinolin-5-yl)ethyl]cyclohexyl]ethanone

1-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-[2-(8-methylquinolin-5-yl)ethyl]cyclohexyl]ethanone (PubChem CID 58317314) has the molecular formula C27H27ClF3NO and a molecular weight of 473.97 g/mol. Its IUPAC name is 1-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-[2-(8-methylquinolin-5-yl)ethyl]cyclohexyl]ethanone.

Molecular Properties

Compound Name1-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-[2-(8-methylquinolin-5-yl)ethyl]cyclohexyl]ethanone
PubChem CID58317314
Molecular FormulaC27H27ClF3NO
Molecular Weight473.97 g/mol
Exact Mass473.17
IUPAC Name1-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-[2-(8-methylquinolin-5-yl)ethyl]cyclohexyl]ethanone
SMILESCc1ccc(CCC2CCC(CC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)c2cccnc12
InChIInChI=1S/C27H27ClF3NO/c1-17-4-10-20(22-3-2-14-32-26(17)22)11-9-18-5-7-19(8-6-18)15-25(33)23-16-21(27(29,30)31)12-13-24(23)28/h2-4,10,12-14,16,18-19H,5-9,11,15H2,1H3
InChIKeyPBFCADRNCHZGAP-UHFFFAOYSA-N
XLogP8.23
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.97
LogP ≤ 58.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-[2-(8-methylquinolin-5-yl)ethyl]cyclohexyl]ethanone with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-[2-(8-methylquinolin-5-yl)ethyl]cyclohexyl]ethanone?
The IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-[2-(8-methylquinolin-5-yl)ethyl]cyclohexyl]ethanone (CID 58317314) is 1-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-[2-(8-methylquinolin-5-yl)ethyl]cyclohexyl]ethanone.
What is the SMILES notation for 1-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-[2-(8-methylquinolin-5-yl)ethyl]cyclohexyl]ethanone?
The canonical SMILES for 1-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-[2-(8-methylquinolin-5-yl)ethyl]cyclohexyl]ethanone is Cc1ccc(CCC2CCC(CC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)c2cccnc12.
What is the InChIKey of 1-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-[2-(8-methylquinolin-5-yl)ethyl]cyclohexyl]ethanone?
The InChIKey is PBFCADRNCHZGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClF3NO/c1-17-4-10-20(22-3-2-14-32-26(17)22)11-9-18-5-7-19(8-6-18)15-25(33)23-16-21(27(29,30)31)12-13-24(23)28/h2-4,10,12-14,16,18-19H,5-9,11,15H2,1H3.
What are the key properties of 1-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-[2-(8-methylquinolin-5-yl)ethyl]cyclohexyl]ethanone?
1-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-[2-(8-methylquinolin-5-yl)ethyl]cyclohexyl]ethanone has a molecular weight of 473.97 g/mol, XLogP of 8.23, 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-(8-methylquinolin-5-yl)ethyl]cyclohexyl]ethanone is sourced from PubChem (CID 58317314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).