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

C29H31ClF3N3O2 — CID 158853201

IUPAC3-[4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1-[1-(trifluoromethyl)cyclohexyl]propan-1-one
SMILESCOc1nc(-c2cccc(C(C)C)c2)nc(-c2cc(CCC(=O)C3(C(F)(F)F)CCCCC3)ccc2Cl)n1
InChIInChI=1S/C29H31ClF3N3O2/c1-18(2)20-8-7-9-21(17-20)25-34-26(36-27(35-25)38-3)22-16-19(10-12-23(22)30)11-13-24(37)28(29(31,32)33)14-5-4-6-15-28/h7-10,12,16-18H,4-6,11,13-15H2,1-3H3
InChIKeyVUTZTLMAOOLWMC-UHFFFAOYSA-N
MW546.03 g/mol
LogP8.01
Rot. Bonds8

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

3-[4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1-[1-(trifluoromethyl)cyclohexyl]propan-1-one (PubChem CID 158853201) has the molecular formula C29H31ClF3N3O2 and a molecular weight of 546.03 g/mol. Its IUPAC name is 3-[4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1-[1-(trifluoromethyl)cyclohexyl]propan-1-one.

Molecular Properties

Compound Name3-[4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1-[1-(trifluoromethyl)cyclohexyl]propan-1-one
PubChem CID158853201
Molecular FormulaC29H31ClF3N3O2
Molecular Weight546.03 g/mol
Exact Mass545.21
IUPAC Name3-[4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1-[1-(trifluoromethyl)cyclohexyl]propan-1-one
SMILESCOc1nc(-c2cccc(C(C)C)c2)nc(-c2cc(CCC(=O)C3(C(F)(F)F)CCCCC3)ccc2Cl)n1
InChIInChI=1S/C29H31ClF3N3O2/c1-18(2)20-8-7-9-21(17-20)25-34-26(36-27(35-25)38-3)22-16-19(10-12-23(22)30)11-13-24(37)28(29(31,32)33)14-5-4-6-15-28/h7-10,12,16-18H,4-6,11,13-15H2,1-3H3
InChIKeyVUTZTLMAOOLWMC-UHFFFAOYSA-N
XLogP8.01
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.03
LogP ≤ 58.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[4-chloro-3-(4-methoxy-6-phenyl-1,3,5-triazin-2-yl)phenyl]methyl]-N-ethyl-3,3,3-trifluoro-2,2-dimethylpropanamide
CID 118337849
N-[[4-chloro-3-[4-methoxy-6-(4-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]methyl]-3,3,3-trifluoro-2,2-dimethylpropanamide
CID 118380367
1-[4-Chloro-3-[4-(4-fluoro-3-methylphenyl)-6-methoxy-1,3,5-triazin-2-yl]phenyl]ethanone
CID 118399244
N-[[4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]methyl]-1-(trifluoromethyl)cyclopentane-1-carboxamide
CID 126617463
N-[[4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]methyl]-1-(trifluoromethyl)cyclohexane-1-carboxamide
CID 126617468
N-[[4-chloro-3-[4-(4-chloro-3-propan-2-ylphenyl)-6-methoxy-1,3,5-triazin-2-yl]phenyl]methyl]-3,3,3-trifluoro-2,2-dimethylpropanamide
CID 126617470
N-[[3-[4-(3-tert-butylphenyl)-6-methoxy-1,3,5-triazin-2-yl]-4-chlorophenyl]methyl]-1-(trifluoromethyl)cyclohexane-1-carboxamide
CID 126617472
N-[[4-chloro-3-[4-methoxy-6-[3-(1-methylcyclopropyl)phenyl]-1,3,5-triazin-2-yl]phenyl]methyl]-3,3,3-trifluoro-2,2-dimethylpropanamide
CID 126617496
3-[[4-chloro-3-[4-[(1E,3E)-4-(2,2-dimethylbutoxy)hexa-1,3,5-trienyl]-6-methyl-1,3,5-triazin-2-yl]phenyl]methyl]-4,4-difluorohexanal
CID 138483382
[4-Chloro-3-[4-(3,4-dimethylphenyl)-6-methoxy-1,3,5-triazin-2-yl]phenyl]methanamine;5-[4-chloro-3-[4-(3,4-dimethylphenyl)-6-methoxy-1,3,5-triazin-2-yl]phenyl]-1,1,1-trifluoro-2,2-dimethylpentan-3-one;hydrochloride
CID 158171674
5-[4-chloro-3-[4-(3,4-dimethylphenyl)-6-methoxy-1,3,5-triazin-2-yl]phenyl]-1,1,1-trifluoro-2,2-dimethylpentan-3-one;6-[2-chloro-5-(5,5,5-trifluoro-4,4-dimethyl-3-oxopentyl)phenyl]-4-(3,4-dimethylphenyl)-1H-1,3,5-triazin-2-one
CID 158259900
Sodium 4-[2-chloro-5-(5,5,5-trifluoro-4,4-dimethyl-3-oxopentyl)phenyl]-6-(4-fluoro-3-methylphenyl)-1,3,5-triazin-2-olate
CID 158345400

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1-[1-(trifluoromethyl)cyclohexyl]propan-1-one?
The IUPAC name of 3-[4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1-[1-(trifluoromethyl)cyclohexyl]propan-1-one (CID 158853201) is 3-[4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1-[1-(trifluoromethyl)cyclohexyl]propan-1-one.
What is the SMILES notation for 3-[4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1-[1-(trifluoromethyl)cyclohexyl]propan-1-one?
The canonical SMILES for 3-[4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1-[1-(trifluoromethyl)cyclohexyl]propan-1-one is COc1nc(-c2cccc(C(C)C)c2)nc(-c2cc(CCC(=O)C3(C(F)(F)F)CCCCC3)ccc2Cl)n1.
What is the InChIKey of 3-[4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1-[1-(trifluoromethyl)cyclohexyl]propan-1-one?
The InChIKey is VUTZTLMAOOLWMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClF3N3O2/c1-18(2)20-8-7-9-21(17-20)25-34-26(36-27(35-25)38-3)22-16-19(10-12-23(22)30)11-13-24(37)28(29(31,32)33)14-5-4-6-15-28/h7-10,12,16-18H,4-6,11,13-15H2,1-3H3.
What are the key properties of 3-[4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1-[1-(trifluoromethyl)cyclohexyl]propan-1-one?
3-[4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1-[1-(trifluoromethyl)cyclohexyl]propan-1-one has a molecular weight of 546.03 g/mol, XLogP of 8.01, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1-[1-(trifluoromethyl)cyclohexyl]propan-1-one is sourced from PubChem (CID 158853201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).