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

C29H28ClF3N4O3 — CID 118005540

IUPAC1-[4-[[4-chloro-2-methoxy-3-[3-(trifluoromethyl)phenyl]quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone
SMILESCOc1nc2ccc(C(O)(c3cncn3C)C3CCN(C(C)=O)CC3)cc2c(Cl)c1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C29H28ClF3N4O3/c1-17(38)37-11-9-19(10-12-37)28(39,24-15-34-16-36(24)2)20-7-8-23-22(14-20)26(30)25(27(35-23)40-3)18-5-4-6-21(13-18)29(31,32)33/h4-8,13-16,19,39H,9-12H2,1-3H3
InChIKeyOPXUBRNUJCWLNH-UHFFFAOYSA-N
MW573.02 g/mol
LogP5.81
Rot. Bonds5

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

1-[4-[[4-chloro-2-methoxy-3-[3-(trifluoromethyl)phenyl]quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone (PubChem CID 118005540) has the molecular formula C29H28ClF3N4O3 and a molecular weight of 573.02 g/mol. Its IUPAC name is 1-[4-[[4-chloro-2-methoxy-3-[3-(trifluoromethyl)phenyl]quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[4-chloro-2-methoxy-3-[3-(trifluoromethyl)phenyl]quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone
PubChem CID118005540
Molecular FormulaC29H28ClF3N4O3
Molecular Weight573.02 g/mol
Exact Mass572.18
IUPAC Name1-[4-[[4-chloro-2-methoxy-3-[3-(trifluoromethyl)phenyl]quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone
SMILESCOc1nc2ccc(C(O)(c3cncn3C)C3CCN(C(C)=O)CC3)cc2c(Cl)c1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C29H28ClF3N4O3/c1-17(38)37-11-9-19(10-12-37)28(39,24-15-34-16-36(24)2)20-7-8-23-22(14-20)26(30)25(27(35-23)40-3)18-5-4-6-21(13-18)29(31,32)33/h4-8,13-16,19,39H,9-12H2,1-3H3
InChIKeyOPXUBRNUJCWLNH-UHFFFAOYSA-N
XLogP5.81
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.02
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-chloro-2-methoxy-3-[3-(trifluoromethyl)phenyl]quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[[4-chloro-2-methoxy-3-[3-(trifluoromethyl)phenyl]quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone (CID 118005540) is 1-[4-[[4-chloro-2-methoxy-3-[3-(trifluoromethyl)phenyl]quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[4-chloro-2-methoxy-3-[3-(trifluoromethyl)phenyl]quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[4-chloro-2-methoxy-3-[3-(trifluoromethyl)phenyl]quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone is COc1nc2ccc(C(O)(c3cncn3C)C3CCN(C(C)=O)CC3)cc2c(Cl)c1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[4-[[4-chloro-2-methoxy-3-[3-(trifluoromethyl)phenyl]quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone?
The InChIKey is OPXUBRNUJCWLNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClF3N4O3/c1-17(38)37-11-9-19(10-12-37)28(39,24-15-34-16-36(24)2)20-7-8-23-22(14-20)26(30)25(27(35-23)40-3)18-5-4-6-21(13-18)29(31,32)33/h4-8,13-16,19,39H,9-12H2,1-3H3.
What are the key properties of 1-[4-[[4-chloro-2-methoxy-3-[3-(trifluoromethyl)phenyl]quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone?
1-[4-[[4-chloro-2-methoxy-3-[3-(trifluoromethyl)phenyl]quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone has a molecular weight of 573.02 g/mol, XLogP of 5.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-chloro-2-methoxy-3-[3-(trifluoromethyl)phenyl]quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 118005540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).