1-[4-[[4-chloro-3-phenyl-2-(trifluoromethyl)quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone

C28H26ClF3N4O2 — CID 118005570

IUPAC1-[4-[[4-chloro-3-phenyl-2-(trifluoromethyl)quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(C(O)(c2ccc3nc(C(F)(F)F)c(-c4ccccc4)c(Cl)c3c2)c2cncn2C)CC1
InChIInChI=1S/C28H26ClF3N4O2/c1-17(37)36-12-10-19(11-13-36)27(38,23-15-33-16-35(23)2)20-8-9-22-21(14-20)25(29)24(18-6-4-3-5-7-18)26(34-22)28(30,31)32/h3-9,14-16,19,38H,10-13H2,1-2H3
InChIKeyVIVZUHLUFHDCEF-UHFFFAOYSA-N
MW542.99 g/mol
LogP5.80
Rot. Bonds4

About 1-[4-[[4-chloro-3-phenyl-2-(trifluoromethyl)quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone

1-[4-[[4-chloro-3-phenyl-2-(trifluoromethyl)quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone (PubChem CID 118005570) has the molecular formula C28H26ClF3N4O2 and a molecular weight of 542.99 g/mol. Its IUPAC name is 1-[4-[[4-chloro-3-phenyl-2-(trifluoromethyl)quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[4-chloro-3-phenyl-2-(trifluoromethyl)quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone
PubChem CID118005570
Molecular FormulaC28H26ClF3N4O2
Molecular Weight542.99 g/mol
Exact Mass542.17
IUPAC Name1-[4-[[4-chloro-3-phenyl-2-(trifluoromethyl)quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(C(O)(c2ccc3nc(C(F)(F)F)c(-c4ccccc4)c(Cl)c3c2)c2cncn2C)CC1
InChIInChI=1S/C28H26ClF3N4O2/c1-17(37)36-12-10-19(11-13-36)27(38,23-15-33-16-35(23)2)20-8-9-22-21(14-20)25(29)24(18-6-4-3-5-7-18)26(34-22)28(30,31)32/h3-9,14-16,19,38H,10-13H2,1-2H3
InChIKeyVIVZUHLUFHDCEF-UHFFFAOYSA-N
XLogP5.80
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.99
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-chloro-3-phenyl-2-(trifluoromethyl)quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[[4-chloro-3-phenyl-2-(trifluoromethyl)quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone (CID 118005570) is 1-[4-[[4-chloro-3-phenyl-2-(trifluoromethyl)quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[4-chloro-3-phenyl-2-(trifluoromethyl)quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[4-chloro-3-phenyl-2-(trifluoromethyl)quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone is CC(=O)N1CCC(C(O)(c2ccc3nc(C(F)(F)F)c(-c4ccccc4)c(Cl)c3c2)c2cncn2C)CC1.
What is the InChIKey of 1-[4-[[4-chloro-3-phenyl-2-(trifluoromethyl)quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone?
The InChIKey is VIVZUHLUFHDCEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClF3N4O2/c1-17(37)36-12-10-19(11-13-36)27(38,23-15-33-16-35(23)2)20-8-9-22-21(14-20)25(29)24(18-6-4-3-5-7-18)26(34-22)28(30,31)32/h3-9,14-16,19,38H,10-13H2,1-2H3.
What are the key properties of 1-[4-[[4-chloro-3-phenyl-2-(trifluoromethyl)quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone?
1-[4-[[4-chloro-3-phenyl-2-(trifluoromethyl)quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone has a molecular weight of 542.99 g/mol, XLogP of 5.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-chloro-3-phenyl-2-(trifluoromethyl)quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 118005570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).