4-(3-tert-butylphenyl)-6-[2-chloro-5-[3-oxo-3-[1-(trifluoromethyl)cyclohexyl]propyl]phenyl]-1H-1,3,5-triazin-2-one

C29H31ClF3N3O2 — CID 158656391

IUPAC4-(3-tert-butylphenyl)-6-[2-chloro-5-[3-oxo-3-[1-(trifluoromethyl)cyclohexyl]propyl]phenyl]-1H-1,3,5-triazin-2-one
SMILESCC(C)(C)c1cccc(-c2nc(-c3cc(CCC(=O)C4(C(F)(F)F)CCCCC4)ccc3Cl)[nH]c(=O)n2)c1
InChIInChI=1S/C29H31ClF3N3O2/c1-27(2,3)20-9-7-8-19(17-20)24-34-25(36-26(38)35-24)21-16-18(10-12-22(21)30)11-13-23(37)28(29(31,32)33)14-5-4-6-15-28/h7-10,12,16-17H,4-6,11,13-15H2,1-3H3,(H,34,35,36,38)
InChIKeyZPEDBIHKUNENQP-UHFFFAOYSA-N
MW546.03 g/mol
LogP7.46
Rot. Bonds6

About 4-(3-tert-butylphenyl)-6-[2-chloro-5-[3-oxo-3-[1-(trifluoromethyl)cyclohexyl]propyl]phenyl]-1H-1,3,5-triazin-2-one

4-(3-tert-butylphenyl)-6-[2-chloro-5-[3-oxo-3-[1-(trifluoromethyl)cyclohexyl]propyl]phenyl]-1H-1,3,5-triazin-2-one (PubChem CID 158656391) has the molecular formula C29H31ClF3N3O2 and a molecular weight of 546.03 g/mol. Its IUPAC name is 4-(3-tert-butylphenyl)-6-[2-chloro-5-[3-oxo-3-[1-(trifluoromethyl)cyclohexyl]propyl]phenyl]-1H-1,3,5-triazin-2-one.

Molecular Properties

Compound Name4-(3-tert-butylphenyl)-6-[2-chloro-5-[3-oxo-3-[1-(trifluoromethyl)cyclohexyl]propyl]phenyl]-1H-1,3,5-triazin-2-one
PubChem CID158656391
Molecular FormulaC29H31ClF3N3O2
Molecular Weight546.03 g/mol
Exact Mass545.21
IUPAC Name4-(3-tert-butylphenyl)-6-[2-chloro-5-[3-oxo-3-[1-(trifluoromethyl)cyclohexyl]propyl]phenyl]-1H-1,3,5-triazin-2-one
SMILESCC(C)(C)c1cccc(-c2nc(-c3cc(CCC(=O)C4(C(F)(F)F)CCCCC4)ccc3Cl)[nH]c(=O)n2)c1
InChIInChI=1S/C29H31ClF3N3O2/c1-27(2,3)20-9-7-8-19(17-20)24-34-25(36-26(38)35-24)21-16-18(10-12-22(21)30)11-13-23(37)28(29(31,32)33)14-5-4-6-15-28/h7-10,12,16-17H,4-6,11,13-15H2,1-3H3,(H,34,35,36,38)
InChIKeyZPEDBIHKUNENQP-UHFFFAOYSA-N
XLogP7.46
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.03
LogP ≤ 57.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(3-tert-butylphenyl)-6-[2-chloro-5-[3-oxo-3-[1-(trifluoromethyl)cyclohexyl]propyl]phenyl]-1H-1,3,5-triazin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(3-tert-butylphenyl)-6-[2-chloro-5-[3-oxo-3-[1-(trifluoromethyl)cyclohexyl]propyl]phenyl]-1H-1,3,5-triazin-2-one?
The IUPAC name of 4-(3-tert-butylphenyl)-6-[2-chloro-5-[3-oxo-3-[1-(trifluoromethyl)cyclohexyl]propyl]phenyl]-1H-1,3,5-triazin-2-one (CID 158656391) is 4-(3-tert-butylphenyl)-6-[2-chloro-5-[3-oxo-3-[1-(trifluoromethyl)cyclohexyl]propyl]phenyl]-1H-1,3,5-triazin-2-one.
What is the SMILES notation for 4-(3-tert-butylphenyl)-6-[2-chloro-5-[3-oxo-3-[1-(trifluoromethyl)cyclohexyl]propyl]phenyl]-1H-1,3,5-triazin-2-one?
The canonical SMILES for 4-(3-tert-butylphenyl)-6-[2-chloro-5-[3-oxo-3-[1-(trifluoromethyl)cyclohexyl]propyl]phenyl]-1H-1,3,5-triazin-2-one is CC(C)(C)c1cccc(-c2nc(-c3cc(CCC(=O)C4(C(F)(F)F)CCCCC4)ccc3Cl)[nH]c(=O)n2)c1.
What is the InChIKey of 4-(3-tert-butylphenyl)-6-[2-chloro-5-[3-oxo-3-[1-(trifluoromethyl)cyclohexyl]propyl]phenyl]-1H-1,3,5-triazin-2-one?
The InChIKey is ZPEDBIHKUNENQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClF3N3O2/c1-27(2,3)20-9-7-8-19(17-20)24-34-25(36-26(38)35-24)21-16-18(10-12-22(21)30)11-13-23(37)28(29(31,32)33)14-5-4-6-15-28/h7-10,12,16-17H,4-6,11,13-15H2,1-3H3,(H,34,35,36,38).
What are the key properties of 4-(3-tert-butylphenyl)-6-[2-chloro-5-[3-oxo-3-[1-(trifluoromethyl)cyclohexyl]propyl]phenyl]-1H-1,3,5-triazin-2-one?
4-(3-tert-butylphenyl)-6-[2-chloro-5-[3-oxo-3-[1-(trifluoromethyl)cyclohexyl]propyl]phenyl]-1H-1,3,5-triazin-2-one has a molecular weight of 546.03 g/mol, XLogP of 7.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-tert-butylphenyl)-6-[2-chloro-5-[3-oxo-3-[1-(trifluoromethyl)cyclohexyl]propyl]phenyl]-1H-1,3,5-triazin-2-one is sourced from PubChem (CID 158656391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).