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

C29H26F6N4O2 — CID 86716149

IUPAC1-[4-[hydroxy-(3-methylimidazol-4-yl)-[3-phenyl-2,4-bis(trifluoromethyl)quinolin-6-yl]methyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(C(O)(c2ccc3nc(C(F)(F)F)c(-c4ccccc4)c(C(F)(F)F)c3c2)c2cncn2C)CC1
InChIInChI=1S/C29H26F6N4O2/c1-17(40)39-12-10-19(11-13-39)27(41,23-15-36-16-38(23)2)20-8-9-22-21(14-20)25(28(30,31)32)24(18-6-4-3-5-7-18)26(37-22)29(33,34)35/h3-9,14-16,19,41H,10-13H2,1-2H3
InChIKeyBQJMSQFEESZRHE-UHFFFAOYSA-N
MW576.54 g/mol
LogP6.17
Rot. Bonds4

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

1-[4-[hydroxy-(3-methylimidazol-4-yl)-[3-phenyl-2,4-bis(trifluoromethyl)quinolin-6-yl]methyl]piperidin-1-yl]ethanone (PubChem CID 86716149) has the molecular formula C29H26F6N4O2 and a molecular weight of 576.54 g/mol. Its IUPAC name is 1-[4-[hydroxy-(3-methylimidazol-4-yl)-[3-phenyl-2,4-bis(trifluoromethyl)quinolin-6-yl]methyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[hydroxy-(3-methylimidazol-4-yl)-[3-phenyl-2,4-bis(trifluoromethyl)quinolin-6-yl]methyl]piperidin-1-yl]ethanone
PubChem CID86716149
Molecular FormulaC29H26F6N4O2
Molecular Weight576.54 g/mol
Exact Mass576.20
IUPAC Name1-[4-[hydroxy-(3-methylimidazol-4-yl)-[3-phenyl-2,4-bis(trifluoromethyl)quinolin-6-yl]methyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(C(O)(c2ccc3nc(C(F)(F)F)c(-c4ccccc4)c(C(F)(F)F)c3c2)c2cncn2C)CC1
InChIInChI=1S/C29H26F6N4O2/c1-17(40)39-12-10-19(11-13-39)27(41,23-15-36-16-38(23)2)20-8-9-22-21(14-20)25(28(30,31)32)24(18-6-4-3-5-7-18)26(37-22)29(33,34)35/h3-9,14-16,19,41H,10-13H2,1-2H3
InChIKeyBQJMSQFEESZRHE-UHFFFAOYSA-N
XLogP6.17
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.54
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[hydroxy-(3-methylimidazol-4-yl)-[3-phenyl-2,4-bis(trifluoromethyl)quinolin-6-yl]methyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[hydroxy-(3-methylimidazol-4-yl)-[3-phenyl-2,4-bis(trifluoromethyl)quinolin-6-yl]methyl]piperidin-1-yl]ethanone (CID 86716149) is 1-[4-[hydroxy-(3-methylimidazol-4-yl)-[3-phenyl-2,4-bis(trifluoromethyl)quinolin-6-yl]methyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[hydroxy-(3-methylimidazol-4-yl)-[3-phenyl-2,4-bis(trifluoromethyl)quinolin-6-yl]methyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[hydroxy-(3-methylimidazol-4-yl)-[3-phenyl-2,4-bis(trifluoromethyl)quinolin-6-yl]methyl]piperidin-1-yl]ethanone is CC(=O)N1CCC(C(O)(c2ccc3nc(C(F)(F)F)c(-c4ccccc4)c(C(F)(F)F)c3c2)c2cncn2C)CC1.
What is the InChIKey of 1-[4-[hydroxy-(3-methylimidazol-4-yl)-[3-phenyl-2,4-bis(trifluoromethyl)quinolin-6-yl]methyl]piperidin-1-yl]ethanone?
The InChIKey is BQJMSQFEESZRHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F6N4O2/c1-17(40)39-12-10-19(11-13-39)27(41,23-15-36-16-38(23)2)20-8-9-22-21(14-20)25(28(30,31)32)24(18-6-4-3-5-7-18)26(37-22)29(33,34)35/h3-9,14-16,19,41H,10-13H2,1-2H3.
What are the key properties of 1-[4-[hydroxy-(3-methylimidazol-4-yl)-[3-phenyl-2,4-bis(trifluoromethyl)quinolin-6-yl]methyl]piperidin-1-yl]ethanone?
1-[4-[hydroxy-(3-methylimidazol-4-yl)-[3-phenyl-2,4-bis(trifluoromethyl)quinolin-6-yl]methyl]piperidin-1-yl]ethanone has a molecular weight of 576.54 g/mol, XLogP of 6.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[hydroxy-(3-methylimidazol-4-yl)-[3-phenyl-2,4-bis(trifluoromethyl)quinolin-6-yl]methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 86716149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).