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

C29H31F6N5O3 — CID 118022472

IUPAC1-[4-[hydroxy-(3-methylimidazol-4-yl)-[3-(piperidine-1-carbonyl)-2,4-bis(trifluoromethyl)quinolin-6-yl]methyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(C(O)(c2ccc3nc(C(F)(F)F)c(C(=O)N4CCCCC4)c(C(F)(F)F)c3c2)c2cncn2C)CC1
InChIInChI=1S/C29H31F6N5O3/c1-17(41)39-12-8-18(9-13-39)27(43,22-15-36-16-38(22)2)19-6-7-21-20(14-19)24(28(30,31)32)23(25(37-21)29(33,34)35)26(42)40-10-4-3-5-11-40/h6-7,14-16,18,43H,3-5,8-13H2,1-2H3
InChIKeyHYTKSRCHBQJPLO-UHFFFAOYSA-N
MW611.59 g/mol
LogP5.13
Rot. Bonds4

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

1-[4-[hydroxy-(3-methylimidazol-4-yl)-[3-(piperidine-1-carbonyl)-2,4-bis(trifluoromethyl)quinolin-6-yl]methyl]piperidin-1-yl]ethanone (PubChem CID 118022472) has the molecular formula C29H31F6N5O3 and a molecular weight of 611.59 g/mol. Its IUPAC name is 1-[4-[hydroxy-(3-methylimidazol-4-yl)-[3-(piperidine-1-carbonyl)-2,4-bis(trifluoromethyl)quinolin-6-yl]methyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[hydroxy-(3-methylimidazol-4-yl)-[3-(piperidine-1-carbonyl)-2,4-bis(trifluoromethyl)quinolin-6-yl]methyl]piperidin-1-yl]ethanone
PubChem CID118022472
Molecular FormulaC29H31F6N5O3
Molecular Weight611.59 g/mol
Exact Mass611.23
IUPAC Name1-[4-[hydroxy-(3-methylimidazol-4-yl)-[3-(piperidine-1-carbonyl)-2,4-bis(trifluoromethyl)quinolin-6-yl]methyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(C(O)(c2ccc3nc(C(F)(F)F)c(C(=O)N4CCCCC4)c(C(F)(F)F)c3c2)c2cncn2C)CC1
InChIInChI=1S/C29H31F6N5O3/c1-17(41)39-12-8-18(9-13-39)27(43,22-15-36-16-38(22)2)19-6-7-21-20(14-19)24(28(30,31)32)23(25(37-21)29(33,34)35)26(42)40-10-4-3-5-11-40/h6-7,14-16,18,43H,3-5,8-13H2,1-2H3
InChIKeyHYTKSRCHBQJPLO-UHFFFAOYSA-N
XLogP5.13
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.59
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[hydroxy-(3-methylimidazol-4-yl)-[3-(piperidine-1-carbonyl)-2,4-bis(trifluoromethyl)quinolin-6-yl]methyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[hydroxy-(3-methylimidazol-4-yl)-[3-(piperidine-1-carbonyl)-2,4-bis(trifluoromethyl)quinolin-6-yl]methyl]piperidin-1-yl]ethanone (CID 118022472) is 1-[4-[hydroxy-(3-methylimidazol-4-yl)-[3-(piperidine-1-carbonyl)-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-(piperidine-1-carbonyl)-2,4-bis(trifluoromethyl)quinolin-6-yl]methyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[hydroxy-(3-methylimidazol-4-yl)-[3-(piperidine-1-carbonyl)-2,4-bis(trifluoromethyl)quinolin-6-yl]methyl]piperidin-1-yl]ethanone is CC(=O)N1CCC(C(O)(c2ccc3nc(C(F)(F)F)c(C(=O)N4CCCCC4)c(C(F)(F)F)c3c2)c2cncn2C)CC1.
What is the InChIKey of 1-[4-[hydroxy-(3-methylimidazol-4-yl)-[3-(piperidine-1-carbonyl)-2,4-bis(trifluoromethyl)quinolin-6-yl]methyl]piperidin-1-yl]ethanone?
The InChIKey is HYTKSRCHBQJPLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F6N5O3/c1-17(41)39-12-8-18(9-13-39)27(43,22-15-36-16-38(22)2)19-6-7-21-20(14-19)24(28(30,31)32)23(25(37-21)29(33,34)35)26(42)40-10-4-3-5-11-40/h6-7,14-16,18,43H,3-5,8-13H2,1-2H3.
What are the key properties of 1-[4-[hydroxy-(3-methylimidazol-4-yl)-[3-(piperidine-1-carbonyl)-2,4-bis(trifluoromethyl)quinolin-6-yl]methyl]piperidin-1-yl]ethanone?
1-[4-[hydroxy-(3-methylimidazol-4-yl)-[3-(piperidine-1-carbonyl)-2,4-bis(trifluoromethyl)quinolin-6-yl]methyl]piperidin-1-yl]ethanone has a molecular weight of 611.59 g/mol, XLogP of 5.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[hydroxy-(3-methylimidazol-4-yl)-[3-(piperidine-1-carbonyl)-2,4-bis(trifluoromethyl)quinolin-6-yl]methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 118022472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).