5-[4-chloro-3-[4-[4-(2,2-dimethylpropoxy)phenyl]-6-methoxy-1,3,5-triazin-2-yl]phenyl]-1,1,1-trifluoro-2-methoxy-2-methylhexan-3-one

C29H33ClF3N3O4 — CID 167305077

IUPAC5-[4-chloro-3-[4-[4-(2,2-dimethylpropoxy)phenyl]-6-methoxy-1,3,5-triazin-2-yl]phenyl]-1,1,1-trifluoro-2-methoxy-2-methylhexan-3-one
SMILESCOc1nc(-c2ccc(OCC(C)(C)C)cc2)nc(-c2cc(C(C)CC(=O)C(C)(OC)C(F)(F)F)ccc2Cl)n1
InChIInChI=1S/C29H33ClF3N3O4/c1-17(14-23(37)28(5,39-7)29(31,32)33)19-10-13-22(30)21(15-19)25-34-24(35-26(36-25)38-6)18-8-11-20(12-9-18)40-16-27(2,3)4/h8-13,15,17H,14,16H2,1-7H3
InChIKeyKUSDZIQUJOUJCC-UHFFFAOYSA-N
MW580.05 g/mol
LogP7.32
Rot. Bonds10

About 5-[4-chloro-3-[4-[4-(2,2-dimethylpropoxy)phenyl]-6-methoxy-1,3,5-triazin-2-yl]phenyl]-1,1,1-trifluoro-2-methoxy-2-methylhexan-3-one

5-[4-chloro-3-[4-[4-(2,2-dimethylpropoxy)phenyl]-6-methoxy-1,3,5-triazin-2-yl]phenyl]-1,1,1-trifluoro-2-methoxy-2-methylhexan-3-one (PubChem CID 167305077) has the molecular formula C29H33ClF3N3O4 and a molecular weight of 580.05 g/mol. Its IUPAC name is 5-[4-chloro-3-[4-[4-(2,2-dimethylpropoxy)phenyl]-6-methoxy-1,3,5-triazin-2-yl]phenyl]-1,1,1-trifluoro-2-methoxy-2-methylhexan-3-one.

Molecular Properties

Compound Name5-[4-chloro-3-[4-[4-(2,2-dimethylpropoxy)phenyl]-6-methoxy-1,3,5-triazin-2-yl]phenyl]-1,1,1-trifluoro-2-methoxy-2-methylhexan-3-one
PubChem CID167305077
Molecular FormulaC29H33ClF3N3O4
Molecular Weight580.05 g/mol
Exact Mass579.21
IUPAC Name5-[4-chloro-3-[4-[4-(2,2-dimethylpropoxy)phenyl]-6-methoxy-1,3,5-triazin-2-yl]phenyl]-1,1,1-trifluoro-2-methoxy-2-methylhexan-3-one
SMILESCOc1nc(-c2ccc(OCC(C)(C)C)cc2)nc(-c2cc(C(C)CC(=O)C(C)(OC)C(F)(F)F)ccc2Cl)n1
InChIInChI=1S/C29H33ClF3N3O4/c1-17(14-23(37)28(5,39-7)29(31,32)33)19-10-13-22(30)21(15-19)25-34-24(35-26(36-25)38-6)18-8-11-20(12-9-18)40-16-27(2,3)4/h8-13,15,17H,14,16H2,1-7H3
InChIKeyKUSDZIQUJOUJCC-UHFFFAOYSA-N
XLogP7.32
TPSA83.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.05
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-[4-chloro-3-[4-[4-(2,2-dimethylpropoxy)phenyl]-6-methoxy-1,3,5-triazin-2-yl]phenyl]-1,1,1-trifluoro-2-methoxy-2-methylhexan-3-one with MolForge

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Related Compounds

[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
N-[2-[4-chloro-3-[4-[4-(2,2-dimethylpropoxy)phenyl]-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]ethyl]-3,3,3-trifluoro-2,2-dimethylpropanamide
CID 136965018
6-[2-chloro-5-[(4R)-5,5,5-trifluoro-4-methoxy-4-methyl-3-oxopentyl]phenyl]-4-(4-propoxyphenyl)-1H-1,3,5-triazin-2-one
CID 158102368
[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
[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
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-[3-propan-2-yl-4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]phenyl]methanol
CID 118337329
[4-chloro-3-[4-methoxy-6-[4-(2-methylpropyl)phenyl]-1,3,5-triazin-2-yl]phenyl]methanamine;hydrochloride
CID 118380365
2-chloro-4-(4-ethoxyphenyl)-6-methoxy-1,3,5-triazine;[4-chloro-3-[4-(4-ethoxyphenyl)-6-methoxy-1,3,5-triazin-2-yl]phenyl]methanol;[2-chloro-5-(hydroxymethyl)phenyl]boronic acid
CID 159845036
(2R)-N-[[4-chloro-3-[6-oxo-4-(3-propan-2-ylphenyl)-1H-1,3,5-triazin-2-yl]phenyl]methyl]-3,3,3-trifluoro-2-methoxy-2-methylpropanamide
CID 136965053
6-[2-chloro-5-(4,4-dimethyl-3-oxopentyl)phenyl]-4-(4-propan-2-ylphenyl)-1H-1,3,5-triazin-2-one
CID 159268011
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

Frequently Asked Questions

What is the IUPAC name of 5-[4-chloro-3-[4-[4-(2,2-dimethylpropoxy)phenyl]-6-methoxy-1,3,5-triazin-2-yl]phenyl]-1,1,1-trifluoro-2-methoxy-2-methylhexan-3-one?
The IUPAC name of 5-[4-chloro-3-[4-[4-(2,2-dimethylpropoxy)phenyl]-6-methoxy-1,3,5-triazin-2-yl]phenyl]-1,1,1-trifluoro-2-methoxy-2-methylhexan-3-one (CID 167305077) is 5-[4-chloro-3-[4-[4-(2,2-dimethylpropoxy)phenyl]-6-methoxy-1,3,5-triazin-2-yl]phenyl]-1,1,1-trifluoro-2-methoxy-2-methylhexan-3-one.
What is the SMILES notation for 5-[4-chloro-3-[4-[4-(2,2-dimethylpropoxy)phenyl]-6-methoxy-1,3,5-triazin-2-yl]phenyl]-1,1,1-trifluoro-2-methoxy-2-methylhexan-3-one?
The canonical SMILES for 5-[4-chloro-3-[4-[4-(2,2-dimethylpropoxy)phenyl]-6-methoxy-1,3,5-triazin-2-yl]phenyl]-1,1,1-trifluoro-2-methoxy-2-methylhexan-3-one is COc1nc(-c2ccc(OCC(C)(C)C)cc2)nc(-c2cc(C(C)CC(=O)C(C)(OC)C(F)(F)F)ccc2Cl)n1.
What is the InChIKey of 5-[4-chloro-3-[4-[4-(2,2-dimethylpropoxy)phenyl]-6-methoxy-1,3,5-triazin-2-yl]phenyl]-1,1,1-trifluoro-2-methoxy-2-methylhexan-3-one?
The InChIKey is KUSDZIQUJOUJCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClF3N3O4/c1-17(14-23(37)28(5,39-7)29(31,32)33)19-10-13-22(30)21(15-19)25-34-24(35-26(36-25)38-6)18-8-11-20(12-9-18)40-16-27(2,3)4/h8-13,15,17H,14,16H2,1-7H3.
What are the key properties of 5-[4-chloro-3-[4-[4-(2,2-dimethylpropoxy)phenyl]-6-methoxy-1,3,5-triazin-2-yl]phenyl]-1,1,1-trifluoro-2-methoxy-2-methylhexan-3-one?
5-[4-chloro-3-[4-[4-(2,2-dimethylpropoxy)phenyl]-6-methoxy-1,3,5-triazin-2-yl]phenyl]-1,1,1-trifluoro-2-methoxy-2-methylhexan-3-one has a molecular weight of 580.05 g/mol, XLogP of 7.32, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-chloro-3-[4-[4-(2,2-dimethylpropoxy)phenyl]-6-methoxy-1,3,5-triazin-2-yl]phenyl]-1,1,1-trifluoro-2-methoxy-2-methylhexan-3-one is sourced from PubChem (CID 167305077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).