4-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-6-[2-[(6-methyl-2-pyridinyl)methoxy]-6-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one;hydrochloride

C32H24ClF3N4O3 — CID 158145628

IUPAC4-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-6-[2-[(6-methyl-2-pyridinyl)methoxy]-6-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one;hydrochloride
SMILESCOc1ccc(C#Cc2ccc(-c3nc(-c4c(OCc5cccc(C)n5)cccc4C(F)(F)F)[nH]c(=O)n3)cc2)cc1.Cl
InChIInChI=1S/C32H23F3N4O3.ClH/c1-20-5-3-6-24(36-20)19-42-27-8-4-7-26(32(33,34)35)28(27)30-37-29(38-31(40)39-30)23-15-11-21(12-16-23)9-10-22-13-17-25(41-2)18-14-22;/h3-8,11-18H,19H2,1-2H3,(H,37,38,39,40);1H
InChIKeyGGEKKMNRJGYCLX-UHFFFAOYSA-N
MW605.02 g/mol
LogP6.63
Rot. Bonds6

About 4-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-6-[2-[(6-methyl-2-pyridinyl)methoxy]-6-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one;hydrochloride

4-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-6-[2-[(6-methyl-2-pyridinyl)methoxy]-6-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one;hydrochloride (PubChem CID 158145628) has the molecular formula C32H24ClF3N4O3 and a molecular weight of 605.02 g/mol. Its IUPAC name is 4-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-6-[2-[(6-methyl-2-pyridinyl)methoxy]-6-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one;hydrochloride.

Molecular Properties

Compound Name4-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-6-[2-[(6-methyl-2-pyridinyl)methoxy]-6-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one;hydrochloride
PubChem CID158145628
Molecular FormulaC32H24ClF3N4O3
Molecular Weight605.02 g/mol
Exact Mass604.15
IUPAC Name4-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-6-[2-[(6-methyl-2-pyridinyl)methoxy]-6-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one;hydrochloride
SMILESCOc1ccc(C#Cc2ccc(-c3nc(-c4c(OCc5cccc(C)n5)cccc4C(F)(F)F)[nH]c(=O)n3)cc2)cc1.Cl
InChIInChI=1S/C32H23F3N4O3.ClH/c1-20-5-3-6-24(36-20)19-42-27-8-4-7-26(32(33,34)35)28(27)30-37-29(38-31(40)39-30)23-15-11-21(12-16-23)9-10-22-13-17-25(41-2)18-14-22;/h3-8,11-18H,19H2,1-2H3,(H,37,38,39,40);1H
InChIKeyGGEKKMNRJGYCLX-UHFFFAOYSA-N
XLogP6.63
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.02
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-6-[2-[(6-methyl-2-pyridinyl)methoxy]-6-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one;hydrochloride?
The IUPAC name of 4-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-6-[2-[(6-methyl-2-pyridinyl)methoxy]-6-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one;hydrochloride (CID 158145628) is 4-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-6-[2-[(6-methyl-2-pyridinyl)methoxy]-6-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one;hydrochloride.
What is the SMILES notation for 4-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-6-[2-[(6-methyl-2-pyridinyl)methoxy]-6-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one;hydrochloride?
The canonical SMILES for 4-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-6-[2-[(6-methyl-2-pyridinyl)methoxy]-6-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one;hydrochloride is COc1ccc(C#Cc2ccc(-c3nc(-c4c(OCc5cccc(C)n5)cccc4C(F)(F)F)[nH]c(=O)n3)cc2)cc1.Cl.
What is the InChIKey of 4-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-6-[2-[(6-methyl-2-pyridinyl)methoxy]-6-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one;hydrochloride?
The InChIKey is GGEKKMNRJGYCLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23F3N4O3.ClH/c1-20-5-3-6-24(36-20)19-42-27-8-4-7-26(32(33,34)35)28(27)30-37-29(38-31(40)39-30)23-15-11-21(12-16-23)9-10-22-13-17-25(41-2)18-14-22;/h3-8,11-18H,19H2,1-2H3,(H,37,38,39,40);1H.
What are the key properties of 4-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-6-[2-[(6-methyl-2-pyridinyl)methoxy]-6-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one;hydrochloride?
4-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-6-[2-[(6-methyl-2-pyridinyl)methoxy]-6-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one;hydrochloride has a molecular weight of 605.02 g/mol, XLogP of 6.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-6-[2-[(6-methyl-2-pyridinyl)methoxy]-6-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one;hydrochloride is sourced from PubChem (CID 158145628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).