6-[[[4-cyano-3-[2-(trifluoromethyl)phenyl]phenyl]-(3-methylimidazol-4-yl)methoxy]methyl]-2-[4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carbonitrile

C32H29F3N6O2 — CID 11444662

IUPAC6-[[[4-cyano-3-[2-(trifluoromethyl)phenyl]phenyl]-(3-methylimidazol-4-yl)methoxy]methyl]-2-[4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carbonitrile
SMILESCn1cncc1C(OCc1ccc(C#N)c(N2CCC(CO)CC2)n1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1
InChIInChI=1S/C32H29F3N6O2/c1-40-20-38-17-29(40)30(22-6-7-23(15-36)27(14-22)26-4-2-3-5-28(26)32(33,34)35)43-19-25-9-8-24(16-37)31(39-25)41-12-10-21(18-42)11-13-41/h2-9,14,17,20-21,30,42H,10-13,18-19H2,1H3
InChIKeyHOXZKLJQMVOWCB-UHFFFAOYSA-N
MW586.62 g/mol
LogP5.76
Rot. Bonds8

About 6-[[[4-cyano-3-[2-(trifluoromethyl)phenyl]phenyl]-(3-methylimidazol-4-yl)methoxy]methyl]-2-[4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carbonitrile

6-[[[4-cyano-3-[2-(trifluoromethyl)phenyl]phenyl]-(3-methylimidazol-4-yl)methoxy]methyl]-2-[4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carbonitrile (PubChem CID 11444662) has the molecular formula C32H29F3N6O2 and a molecular weight of 586.62 g/mol. Its IUPAC name is 6-[[[4-cyano-3-[2-(trifluoromethyl)phenyl]phenyl]-(3-methylimidazol-4-yl)methoxy]methyl]-2-[4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[[[4-cyano-3-[2-(trifluoromethyl)phenyl]phenyl]-(3-methylimidazol-4-yl)methoxy]methyl]-2-[4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carbonitrile
PubChem CID11444662
Molecular FormulaC32H29F3N6O2
Molecular Weight586.62 g/mol
Exact Mass586.23
IUPAC Name6-[[[4-cyano-3-[2-(trifluoromethyl)phenyl]phenyl]-(3-methylimidazol-4-yl)methoxy]methyl]-2-[4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carbonitrile
SMILESCn1cncc1C(OCc1ccc(C#N)c(N2CCC(CO)CC2)n1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1
InChIInChI=1S/C32H29F3N6O2/c1-40-20-38-17-29(40)30(22-6-7-23(15-36)27(14-22)26-4-2-3-5-28(26)32(33,34)35)43-19-25-9-8-24(16-37)31(39-25)41-12-10-21(18-42)11-13-41/h2-9,14,17,20-21,30,42H,10-13,18-19H2,1H3
InChIKeyHOXZKLJQMVOWCB-UHFFFAOYSA-N
XLogP5.76
TPSA110.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.62
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[[[4-cyano-3-[2-(trifluoromethyl)phenyl]phenyl]-(3-methylimidazol-4-yl)methoxy]methyl]-2-[4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[[[4-cyano-3-[2-(trifluoromethyl)phenyl]phenyl]-(3-methylimidazol-4-yl)methoxy]methyl]-2-[4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carbonitrile (CID 11444662) is 6-[[[4-cyano-3-[2-(trifluoromethyl)phenyl]phenyl]-(3-methylimidazol-4-yl)methoxy]methyl]-2-[4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[[[4-cyano-3-[2-(trifluoromethyl)phenyl]phenyl]-(3-methylimidazol-4-yl)methoxy]methyl]-2-[4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[[[4-cyano-3-[2-(trifluoromethyl)phenyl]phenyl]-(3-methylimidazol-4-yl)methoxy]methyl]-2-[4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carbonitrile is Cn1cncc1C(OCc1ccc(C#N)c(N2CCC(CO)CC2)n1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1.
What is the InChIKey of 6-[[[4-cyano-3-[2-(trifluoromethyl)phenyl]phenyl]-(3-methylimidazol-4-yl)methoxy]methyl]-2-[4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carbonitrile?
The InChIKey is HOXZKLJQMVOWCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F3N6O2/c1-40-20-38-17-29(40)30(22-6-7-23(15-36)27(14-22)26-4-2-3-5-28(26)32(33,34)35)43-19-25-9-8-24(16-37)31(39-25)41-12-10-21(18-42)11-13-41/h2-9,14,17,20-21,30,42H,10-13,18-19H2,1H3.
What are the key properties of 6-[[[4-cyano-3-[2-(trifluoromethyl)phenyl]phenyl]-(3-methylimidazol-4-yl)methoxy]methyl]-2-[4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carbonitrile?
6-[[[4-cyano-3-[2-(trifluoromethyl)phenyl]phenyl]-(3-methylimidazol-4-yl)methoxy]methyl]-2-[4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carbonitrile has a molecular weight of 586.62 g/mol, XLogP of 5.76, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[4-cyano-3-[2-(trifluoromethyl)phenyl]phenyl]-(3-methylimidazol-4-yl)methoxy]methyl]-2-[4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 11444662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).