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

C31H22ClF3N4O2 — CID 159855281

IUPAC6-[2-[(4-methyl-2-pyridinyl)methoxy]-6-(trifluoromethyl)phenyl]-4-[4-(2-phenylethynyl)phenyl]-1H-1,3,5-triazin-2-one;hydrochloride
SMILESCc1ccnc(COc2cccc(C(F)(F)F)c2-c2nc(-c3ccc(C#Cc4ccccc4)cc3)nc(=O)[nH]2)c1.Cl
InChIInChI=1S/C31H21F3N4O2.ClH/c1-20-16-17-35-24(18-20)19-40-26-9-5-8-25(31(32,33)34)27(26)29-36-28(37-30(39)38-29)23-14-12-22(13-15-23)11-10-21-6-3-2-4-7-21;/h2-9,12-18H,19H2,1H3,(H,36,37,38,39);1H
InChIKeyRSTJWQIQKJZRKP-UHFFFAOYSA-N
MW574.99 g/mol
LogP6.62
Rot. Bonds5

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

6-[2-[(4-methyl-2-pyridinyl)methoxy]-6-(trifluoromethyl)phenyl]-4-[4-(2-phenylethynyl)phenyl]-1H-1,3,5-triazin-2-one;hydrochloride (PubChem CID 159855281) has the molecular formula C31H22ClF3N4O2 and a molecular weight of 574.99 g/mol. Its IUPAC name is 6-[2-[(4-methyl-2-pyridinyl)methoxy]-6-(trifluoromethyl)phenyl]-4-[4-(2-phenylethynyl)phenyl]-1H-1,3,5-triazin-2-one;hydrochloride.

Molecular Properties

Compound Name6-[2-[(4-methyl-2-pyridinyl)methoxy]-6-(trifluoromethyl)phenyl]-4-[4-(2-phenylethynyl)phenyl]-1H-1,3,5-triazin-2-one;hydrochloride
PubChem CID159855281
Molecular FormulaC31H22ClF3N4O2
Molecular Weight574.99 g/mol
Exact Mass574.14
IUPAC Name6-[2-[(4-methyl-2-pyridinyl)methoxy]-6-(trifluoromethyl)phenyl]-4-[4-(2-phenylethynyl)phenyl]-1H-1,3,5-triazin-2-one;hydrochloride
SMILESCc1ccnc(COc2cccc(C(F)(F)F)c2-c2nc(-c3ccc(C#Cc4ccccc4)cc3)nc(=O)[nH]2)c1.Cl
InChIInChI=1S/C31H21F3N4O2.ClH/c1-20-16-17-35-24(18-20)19-40-26-9-5-8-25(31(32,33)34)27(26)29-36-28(37-30(39)38-29)23-14-12-22(13-15-23)11-10-21-6-3-2-4-7-21;/h2-9,12-18H,19H2,1H3,(H,36,37,38,39);1H
InChIKeyRSTJWQIQKJZRKP-UHFFFAOYSA-N
XLogP6.62
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.99
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 6-[2-[(4-methyl-2-pyridinyl)methoxy]-6-(trifluoromethyl)phenyl]-4-[4-(2-phenylethynyl)phenyl]-1H-1,3,5-triazin-2-one;hydrochloride?
The IUPAC name of 6-[2-[(4-methyl-2-pyridinyl)methoxy]-6-(trifluoromethyl)phenyl]-4-[4-(2-phenylethynyl)phenyl]-1H-1,3,5-triazin-2-one;hydrochloride (CID 159855281) is 6-[2-[(4-methyl-2-pyridinyl)methoxy]-6-(trifluoromethyl)phenyl]-4-[4-(2-phenylethynyl)phenyl]-1H-1,3,5-triazin-2-one;hydrochloride.
What is the SMILES notation for 6-[2-[(4-methyl-2-pyridinyl)methoxy]-6-(trifluoromethyl)phenyl]-4-[4-(2-phenylethynyl)phenyl]-1H-1,3,5-triazin-2-one;hydrochloride?
The canonical SMILES for 6-[2-[(4-methyl-2-pyridinyl)methoxy]-6-(trifluoromethyl)phenyl]-4-[4-(2-phenylethynyl)phenyl]-1H-1,3,5-triazin-2-one;hydrochloride is Cc1ccnc(COc2cccc(C(F)(F)F)c2-c2nc(-c3ccc(C#Cc4ccccc4)cc3)nc(=O)[nH]2)c1.Cl.
What is the InChIKey of 6-[2-[(4-methyl-2-pyridinyl)methoxy]-6-(trifluoromethyl)phenyl]-4-[4-(2-phenylethynyl)phenyl]-1H-1,3,5-triazin-2-one;hydrochloride?
The InChIKey is RSTJWQIQKJZRKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21F3N4O2.ClH/c1-20-16-17-35-24(18-20)19-40-26-9-5-8-25(31(32,33)34)27(26)29-36-28(37-30(39)38-29)23-14-12-22(13-15-23)11-10-21-6-3-2-4-7-21;/h2-9,12-18H,19H2,1H3,(H,36,37,38,39);1H.
What are the key properties of 6-[2-[(4-methyl-2-pyridinyl)methoxy]-6-(trifluoromethyl)phenyl]-4-[4-(2-phenylethynyl)phenyl]-1H-1,3,5-triazin-2-one;hydrochloride?
6-[2-[(4-methyl-2-pyridinyl)methoxy]-6-(trifluoromethyl)phenyl]-4-[4-(2-phenylethynyl)phenyl]-1H-1,3,5-triazin-2-one;hydrochloride has a molecular weight of 574.99 g/mol, XLogP of 6.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(4-methyl-2-pyridinyl)methoxy]-6-(trifluoromethyl)phenyl]-4-[4-(2-phenylethynyl)phenyl]-1H-1,3,5-triazin-2-one;hydrochloride is sourced from PubChem (CID 159855281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).