1-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-[2-(5-methyl-2-pyridinyl)ethyl]cyclohexyl]ethanone

C23H25ClF3NO — CID 58317433

IUPAC1-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-[2-(5-methyl-2-pyridinyl)ethyl]cyclohexyl]ethanone
SMILESCc1ccc(CCC2CCC(CC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)nc1
InChIInChI=1S/C23H25ClF3NO/c1-15-2-9-19(28-14-15)10-7-16-3-5-17(6-4-16)12-22(29)20-13-18(23(25,26)27)8-11-21(20)24/h2,8-9,11,13-14,16-17H,3-7,10,12H2,1H3
InChIKeyVTFIKTDSSDZSLQ-UHFFFAOYSA-N
MW423.91 g/mol
LogP7.07
Rot. Bonds6

About 1-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-[2-(5-methyl-2-pyridinyl)ethyl]cyclohexyl]ethanone

1-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-[2-(5-methyl-2-pyridinyl)ethyl]cyclohexyl]ethanone (PubChem CID 58317433) has the molecular formula C23H25ClF3NO and a molecular weight of 423.91 g/mol. Its IUPAC name is 1-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-[2-(5-methyl-2-pyridinyl)ethyl]cyclohexyl]ethanone.

Molecular Properties

Compound Name1-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-[2-(5-methyl-2-pyridinyl)ethyl]cyclohexyl]ethanone
PubChem CID58317433
Molecular FormulaC23H25ClF3NO
Molecular Weight423.91 g/mol
Exact Mass423.16
IUPAC Name1-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-[2-(5-methyl-2-pyridinyl)ethyl]cyclohexyl]ethanone
SMILESCc1ccc(CCC2CCC(CC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)nc1
InChIInChI=1S/C23H25ClF3NO/c1-15-2-9-19(28-14-15)10-7-16-3-5-17(6-4-16)12-22(29)20-13-18(23(25,26)27)8-11-21(20)24/h2,8-9,11,13-14,16-17H,3-7,10,12H2,1H3
InChIKeyVTFIKTDSSDZSLQ-UHFFFAOYSA-N
XLogP7.07
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.91
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-[2-(5-methyl-2-pyridinyl)ethyl]cyclohexyl]ethanone?
The IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-[2-(5-methyl-2-pyridinyl)ethyl]cyclohexyl]ethanone (CID 58317433) is 1-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-[2-(5-methyl-2-pyridinyl)ethyl]cyclohexyl]ethanone.
What is the SMILES notation for 1-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-[2-(5-methyl-2-pyridinyl)ethyl]cyclohexyl]ethanone?
The canonical SMILES for 1-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-[2-(5-methyl-2-pyridinyl)ethyl]cyclohexyl]ethanone is Cc1ccc(CCC2CCC(CC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)nc1.
What is the InChIKey of 1-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-[2-(5-methyl-2-pyridinyl)ethyl]cyclohexyl]ethanone?
The InChIKey is VTFIKTDSSDZSLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClF3NO/c1-15-2-9-19(28-14-15)10-7-16-3-5-17(6-4-16)12-22(29)20-13-18(23(25,26)27)8-11-21(20)24/h2,8-9,11,13-14,16-17H,3-7,10,12H2,1H3.
What are the key properties of 1-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-[2-(5-methyl-2-pyridinyl)ethyl]cyclohexyl]ethanone?
1-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-[2-(5-methyl-2-pyridinyl)ethyl]cyclohexyl]ethanone has a molecular weight of 423.91 g/mol, XLogP of 7.07, 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-(5-methyl-2-pyridinyl)ethyl]cyclohexyl]ethanone is sourced from PubChem (CID 58317433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).