[4-chloro-3-[4-methoxy-6-[3-propan-2-yl-4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]phenyl]methanol

C21H19ClF3N3O2 — CID 118337329

IUPAC[4-chloro-3-[4-methoxy-6-[3-propan-2-yl-4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]phenyl]methanol
SMILESCOc1nc(-c2ccc(C(F)(F)F)c(C(C)C)c2)nc(-c2cc(CO)ccc2Cl)n1
InChIInChI=1S/C21H19ClF3N3O2/c1-11(2)14-9-13(5-6-16(14)21(23,24)25)18-26-19(28-20(27-18)30-3)15-8-12(10-29)4-7-17(15)22/h4-9,11,29H,10H2,1-3H3
InChIKeyWPOJTANEFXGXKQ-UHFFFAOYSA-N
MW437.85 g/mol
LogP5.50
Rot. Bonds5

About [4-chloro-3-[4-methoxy-6-[3-propan-2-yl-4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]phenyl]methanol

[4-chloro-3-[4-methoxy-6-[3-propan-2-yl-4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]phenyl]methanol (PubChem CID 118337329) has the molecular formula C21H19ClF3N3O2 and a molecular weight of 437.85 g/mol. Its IUPAC name is [4-chloro-3-[4-methoxy-6-[3-propan-2-yl-4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]phenyl]methanol.

Molecular Properties

Compound Name[4-chloro-3-[4-methoxy-6-[3-propan-2-yl-4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]phenyl]methanol
PubChem CID118337329
Molecular FormulaC21H19ClF3N3O2
Molecular Weight437.85 g/mol
Exact Mass437.11
IUPAC Name[4-chloro-3-[4-methoxy-6-[3-propan-2-yl-4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]phenyl]methanol
SMILESCOc1nc(-c2ccc(C(F)(F)F)c(C(C)C)c2)nc(-c2cc(CO)ccc2Cl)n1
InChIInChI=1S/C21H19ClF3N3O2/c1-11(2)14-9-13(5-6-16(14)21(23,24)25)18-26-19(28-20(27-18)30-3)15-8-12(10-29)4-7-17(15)22/h4-9,11,29H,10H2,1-3H3
InChIKeyWPOJTANEFXGXKQ-UHFFFAOYSA-N
XLogP5.50
TPSA68.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.85
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[[4-chloro-3-[4-methoxy-6-(4-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;[4-chloro-3-[4-methoxy-6-(4-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]methanol
CID 157092894
[4-chloro-3-[4-methoxy-6-[4-(2-methylpropyl)phenyl]-1,3,5-triazin-2-yl]phenyl]methanamine;hydrochloride
CID 118380365
1-[3-[4-(3-tert-butylphenyl)-6-methoxy-1,3,5-triazin-2-yl]-4-chlorophenyl]-N-chloromethanamine
CID 126641645
3-[4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1-[1-(trifluoromethyl)cyclopentyl]propan-1-one;6-[2-chloro-5-[3-oxo-3-[1-(trifluoromethyl)cyclopentyl]propyl]phenyl]-4-(3-propan-2-ylphenyl)-1H-1,3,5-triazin-2-one
CID 158566481
[4-[4-[2-chloro-5-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]phenyl]-6-methoxy-1,3,5-triazin-2-yl]phenyl] 3,3,3-trifluoro-2,2-dimethylpropanoate
CID 118380421
N-chloro-1-[4-chloro-3-[4-(3-cyclopropyl-4-fluorophenyl)-6-methoxy-1,3,5-triazin-2-yl]phenyl]methanamine
CID 118399875
4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]benzamide;1-(trifluoromethyl)cyclohexane-1-carboxylic acid
CID 175134624
[4-chloro-3-[4-methoxy-6-[4-(2-methylpropoxy)phenyl]-1,3,5-triazin-2-yl]phenyl]methanamine;3-[4-chloro-3-[4-methoxy-6-[4-(2-methylpropoxy)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-[1-(trifluoromethyl)cyclopropyl]propan-1-one;hydrochloride
CID 161224368
[4-chloro-3-[4-[4-(2,2-dimethylpropoxy)phenyl]-6-methoxy-1,3,5-triazin-2-yl]phenyl]methanamine;5-[4-chloro-3-[4-[4-(2,2-dimethylpropoxy)phenyl]-6-methoxy-1,3,5-triazin-2-yl]phenyl]-1,1,1-trifluoro-2,2-dimethylpentan-3-one;hydrochloride
CID 161333508
[4-chloro-3-(trifluoromethyl)phenyl]methanol
CID 2778111
N-[[4-chloro-3-[4-methoxy-6-(6-pentan-2-yloxy-3-pyridinyl)-1,3,5-triazin-2-yl]phenyl]methyl]-2-ethyl-2-methoxybutanamide
CID 175129781
4-ethyl-2-propan-2-yl-1-(trifluoromethyl)benzene
CID 137409492

Frequently Asked Questions

What is the IUPAC name of [4-chloro-3-[4-methoxy-6-[3-propan-2-yl-4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]phenyl]methanol?
The IUPAC name of [4-chloro-3-[4-methoxy-6-[3-propan-2-yl-4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]phenyl]methanol (CID 118337329) is [4-chloro-3-[4-methoxy-6-[3-propan-2-yl-4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]phenyl]methanol.
What is the SMILES notation for [4-chloro-3-[4-methoxy-6-[3-propan-2-yl-4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]phenyl]methanol?
The canonical SMILES for [4-chloro-3-[4-methoxy-6-[3-propan-2-yl-4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]phenyl]methanol is COc1nc(-c2ccc(C(F)(F)F)c(C(C)C)c2)nc(-c2cc(CO)ccc2Cl)n1.
What is the InChIKey of [4-chloro-3-[4-methoxy-6-[3-propan-2-yl-4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]phenyl]methanol?
The InChIKey is WPOJTANEFXGXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N3O2/c1-11(2)14-9-13(5-6-16(14)21(23,24)25)18-26-19(28-20(27-18)30-3)15-8-12(10-29)4-7-17(15)22/h4-9,11,29H,10H2,1-3H3.
What are the key properties of [4-chloro-3-[4-methoxy-6-[3-propan-2-yl-4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]phenyl]methanol?
[4-chloro-3-[4-methoxy-6-[3-propan-2-yl-4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]phenyl]methanol has a molecular weight of 437.85 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-3-[4-methoxy-6-[3-propan-2-yl-4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]phenyl]methanol is sourced from PubChem (CID 118337329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).