1-[4-[[4-[[2,4-dichloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-3-phenylquinolin-8-yl]methyl]phenyl]-(2,4-dichloro-8-methyl-3-phenylquinolin-6-yl)-hydroxymethyl]piperidin-1-yl]ethanone

C57H45Cl4F3N6O3 — CID 139372193

IUPAC1-[4-[[4-[[2,4-dichloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-3-phenylquinolin-8-yl]methyl]phenyl]-(2,4-dichloro-8-methyl-3-phenylquinolin-6-yl)-hydroxymethyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(C(O)(c2ccc(Cc3cc(C(O)(c4ccc(C(F)(F)F)nc4)c4cncn4C)cc4c(Cl)c(-c5ccccc5)c(Cl)nc34)cc2)c2cc(C)c3nc(Cl)c(-c4ccccc4)c(Cl)c3c2)CC1
InChIInChI=1S/C57H45Cl4F3N6O3/c1-32-24-41(27-43-49(58)47(53(60)67-51(32)43)35-10-6-4-7-11-35)55(72,39-20-22-70(23-21-39)33(2)71)38-16-14-34(15-17-38)25-37-26-42(28-44-50(59)48(54(61)68-52(37)44)36-12-8-5-9-13-36)56(73,46-30-65-31-69(46)3)40-18-19-45(66-29-40)57(62,63)64/h4-19,24,26-31,39,72-73H,20-23,25H2,1-3H3
InChIKeyOGABTQFITDUARA-UHFFFAOYSA-N
MW1060.83 g/mol
LogP13.56
Rot. Bonds10

About 1-[4-[[4-[[2,4-dichloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-3-phenylquinolin-8-yl]methyl]phenyl]-(2,4-dichloro-8-methyl-3-phenylquinolin-6-yl)-hydroxymethyl]piperidin-1-yl]ethanone

1-[4-[[4-[[2,4-dichloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-3-phenylquinolin-8-yl]methyl]phenyl]-(2,4-dichloro-8-methyl-3-phenylquinolin-6-yl)-hydroxymethyl]piperidin-1-yl]ethanone (PubChem CID 139372193) has the molecular formula C57H45Cl4F3N6O3 and a molecular weight of 1060.83 g/mol. Its IUPAC name is 1-[4-[[4-[[2,4-dichloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-3-phenylquinolin-8-yl]methyl]phenyl]-(2,4-dichloro-8-methyl-3-phenylquinolin-6-yl)-hydroxymethyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[4-[[2,4-dichloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-3-phenylquinolin-8-yl]methyl]phenyl]-(2,4-dichloro-8-methyl-3-phenylquinolin-6-yl)-hydroxymethyl]piperidin-1-yl]ethanone
PubChem CID139372193
Molecular FormulaC57H45Cl4F3N6O3
Molecular Weight1060.83 g/mol
Exact Mass1058.23
IUPAC Name1-[4-[[4-[[2,4-dichloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-3-phenylquinolin-8-yl]methyl]phenyl]-(2,4-dichloro-8-methyl-3-phenylquinolin-6-yl)-hydroxymethyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(C(O)(c2ccc(Cc3cc(C(O)(c4ccc(C(F)(F)F)nc4)c4cncn4C)cc4c(Cl)c(-c5ccccc5)c(Cl)nc34)cc2)c2cc(C)c3nc(Cl)c(-c4ccccc4)c(Cl)c3c2)CC1
InChIInChI=1S/C57H45Cl4F3N6O3/c1-32-24-41(27-43-49(58)47(53(60)67-51(32)43)35-10-6-4-7-11-35)55(72,39-20-22-70(23-21-39)33(2)71)38-16-14-34(15-17-38)25-37-26-42(28-44-50(59)48(54(61)68-52(37)44)36-12-8-5-9-13-36)56(73,46-30-65-31-69(46)3)40-18-19-45(66-29-40)57(62,63)64/h4-19,24,26-31,39,72-73H,20-23,25H2,1-3H3
InChIKeyOGABTQFITDUARA-UHFFFAOYSA-N
XLogP13.56
TPSA117.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001060.83
LogP ≤ 513.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 1-[4-[[4-[[2,4-dichloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-3-phenylquinolin-8-yl]methyl]phenyl]-(2,4-dichloro-8-methyl-3-phenylquinolin-6-yl)-hydroxymethyl]piperidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[[2,4-dichloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-3-phenylquinolin-8-yl]methyl]phenyl]-(2,4-dichloro-8-methyl-3-phenylquinolin-6-yl)-hydroxymethyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[[4-[[2,4-dichloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-3-phenylquinolin-8-yl]methyl]phenyl]-(2,4-dichloro-8-methyl-3-phenylquinolin-6-yl)-hydroxymethyl]piperidin-1-yl]ethanone (CID 139372193) is 1-[4-[[4-[[2,4-dichloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-3-phenylquinolin-8-yl]methyl]phenyl]-(2,4-dichloro-8-methyl-3-phenylquinolin-6-yl)-hydroxymethyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[4-[[2,4-dichloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-3-phenylquinolin-8-yl]methyl]phenyl]-(2,4-dichloro-8-methyl-3-phenylquinolin-6-yl)-hydroxymethyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[4-[[2,4-dichloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-3-phenylquinolin-8-yl]methyl]phenyl]-(2,4-dichloro-8-methyl-3-phenylquinolin-6-yl)-hydroxymethyl]piperidin-1-yl]ethanone is CC(=O)N1CCC(C(O)(c2ccc(Cc3cc(C(O)(c4ccc(C(F)(F)F)nc4)c4cncn4C)cc4c(Cl)c(-c5ccccc5)c(Cl)nc34)cc2)c2cc(C)c3nc(Cl)c(-c4ccccc4)c(Cl)c3c2)CC1.
What is the InChIKey of 1-[4-[[4-[[2,4-dichloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-3-phenylquinolin-8-yl]methyl]phenyl]-(2,4-dichloro-8-methyl-3-phenylquinolin-6-yl)-hydroxymethyl]piperidin-1-yl]ethanone?
The InChIKey is OGABTQFITDUARA-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H45Cl4F3N6O3/c1-32-24-41(27-43-49(58)47(53(60)67-51(32)43)35-10-6-4-7-11-35)55(72,39-20-22-70(23-21-39)33(2)71)38-16-14-34(15-17-38)25-37-26-42(28-44-50(59)48(54(61)68-52(37)44)36-12-8-5-9-13-36)56(73,46-30-65-31-69(46)3)40-18-19-45(66-29-40)57(62,63)64/h4-19,24,26-31,39,72-73H,20-23,25H2,1-3H3.
What are the key properties of 1-[4-[[4-[[2,4-dichloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-3-phenylquinolin-8-yl]methyl]phenyl]-(2,4-dichloro-8-methyl-3-phenylquinolin-6-yl)-hydroxymethyl]piperidin-1-yl]ethanone?
1-[4-[[4-[[2,4-dichloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-3-phenylquinolin-8-yl]methyl]phenyl]-(2,4-dichloro-8-methyl-3-phenylquinolin-6-yl)-hydroxymethyl]piperidin-1-yl]ethanone has a molecular weight of 1060.83 g/mol, XLogP of 13.56, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-[[2,4-dichloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-3-phenylquinolin-8-yl]methyl]phenyl]-(2,4-dichloro-8-methyl-3-phenylquinolin-6-yl)-hydroxymethyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 139372193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).