6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinoline-4-carbonitrile

C29H26F6N6O2 — CID 118023310

IUPAC6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinoline-4-carbonitrile
SMILESCOc1nc2ccc(C(O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c(C#N)c1CN1CCC(C(F)(F)F)CC1
InChIInChI=1S/C29H26F6N6O2/c1-40-16-37-14-25(40)27(42,19-4-6-24(38-13-19)29(33,34)35)18-3-5-23-20(11-18)21(12-36)22(26(39-23)43-2)15-41-9-7-17(8-10-41)28(30,31)32/h3-6,11,13-14,16-17,42H,7-10,15H2,1-2H3
InChIKeyLATTXUMBHRNZKG-UHFFFAOYSA-N
MW604.56 g/mol
LogP5.32
Rot. Bonds6

About 6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinoline-4-carbonitrile

6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinoline-4-carbonitrile (PubChem CID 118023310) has the molecular formula C29H26F6N6O2 and a molecular weight of 604.56 g/mol. Its IUPAC name is 6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinoline-4-carbonitrile.

Molecular Properties

Compound Name6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinoline-4-carbonitrile
PubChem CID118023310
Molecular FormulaC29H26F6N6O2
Molecular Weight604.56 g/mol
Exact Mass604.20
IUPAC Name6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinoline-4-carbonitrile
SMILESCOc1nc2ccc(C(O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c(C#N)c1CN1CCC(C(F)(F)F)CC1
InChIInChI=1S/C29H26F6N6O2/c1-40-16-37-14-25(40)27(42,19-4-6-24(38-13-19)29(33,34)35)18-3-5-23-20(11-18)21(12-36)22(26(39-23)43-2)15-41-9-7-17(8-10-41)28(30,31)32/h3-6,11,13-14,16-17,42H,7-10,15H2,1-2H3
InChIKeyLATTXUMBHRNZKG-UHFFFAOYSA-N
XLogP5.32
TPSA100.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.56
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinoline-4-carbonitrile?
The IUPAC name of 6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinoline-4-carbonitrile (CID 118023310) is 6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinoline-4-carbonitrile.
What is the SMILES notation for 6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinoline-4-carbonitrile?
The canonical SMILES for 6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinoline-4-carbonitrile is COc1nc2ccc(C(O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c(C#N)c1CN1CCC(C(F)(F)F)CC1.
What is the InChIKey of 6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinoline-4-carbonitrile?
The InChIKey is LATTXUMBHRNZKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F6N6O2/c1-40-16-37-14-25(40)27(42,19-4-6-24(38-13-19)29(33,34)35)18-3-5-23-20(11-18)21(12-36)22(26(39-23)43-2)15-41-9-7-17(8-10-41)28(30,31)32/h3-6,11,13-14,16-17,42H,7-10,15H2,1-2H3.
What are the key properties of 6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinoline-4-carbonitrile?
6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinoline-4-carbonitrile has a molecular weight of 604.56 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinoline-4-carbonitrile is sourced from PubChem (CID 118023310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).