3-[3-[4-(3-tert-butylphenyl)-6-methoxy-1,3,5-triazin-2-yl]-4-chlorophenyl]-1-[1-(trifluoromethyl)cyclohexyl]propan-1-one

C30H33ClF3N3O2 — CID 158656392

IUPAC3-[3-[4-(3-tert-butylphenyl)-6-methoxy-1,3,5-triazin-2-yl]-4-chlorophenyl]-1-[1-(trifluoromethyl)cyclohexyl]propan-1-one
SMILESCOc1nc(-c2cccc(C(C)(C)C)c2)nc(-c2cc(CCC(=O)C3(C(F)(F)F)CCCCC3)ccc2Cl)n1
InChIInChI=1S/C30H33ClF3N3O2/c1-28(2,3)21-10-8-9-20(18-21)25-35-26(37-27(36-25)39-4)22-17-19(11-13-23(22)31)12-14-24(38)29(30(32,33)34)15-6-5-7-16-29/h8-11,13,17-18H,5-7,12,14-16H2,1-4H3
InChIKeyQVACUJQIODRXON-UHFFFAOYSA-N
MW560.06 g/mol
LogP8.18
Rot. Bonds7

About 3-[3-[4-(3-tert-butylphenyl)-6-methoxy-1,3,5-triazin-2-yl]-4-chlorophenyl]-1-[1-(trifluoromethyl)cyclohexyl]propan-1-one

3-[3-[4-(3-tert-butylphenyl)-6-methoxy-1,3,5-triazin-2-yl]-4-chlorophenyl]-1-[1-(trifluoromethyl)cyclohexyl]propan-1-one (PubChem CID 158656392) has the molecular formula C30H33ClF3N3O2 and a molecular weight of 560.06 g/mol. Its IUPAC name is 3-[3-[4-(3-tert-butylphenyl)-6-methoxy-1,3,5-triazin-2-yl]-4-chlorophenyl]-1-[1-(trifluoromethyl)cyclohexyl]propan-1-one.

Molecular Properties

Compound Name3-[3-[4-(3-tert-butylphenyl)-6-methoxy-1,3,5-triazin-2-yl]-4-chlorophenyl]-1-[1-(trifluoromethyl)cyclohexyl]propan-1-one
PubChem CID158656392
Molecular FormulaC30H33ClF3N3O2
Molecular Weight560.06 g/mol
Exact Mass559.22
IUPAC Name3-[3-[4-(3-tert-butylphenyl)-6-methoxy-1,3,5-triazin-2-yl]-4-chlorophenyl]-1-[1-(trifluoromethyl)cyclohexyl]propan-1-one
SMILESCOc1nc(-c2cccc(C(C)(C)C)c2)nc(-c2cc(CCC(=O)C3(C(F)(F)F)CCCCC3)ccc2Cl)n1
InChIInChI=1S/C30H33ClF3N3O2/c1-28(2,3)21-10-8-9-20(18-21)25-35-26(37-27(36-25)39-4)22-17-19(11-13-23(22)31)12-14-24(38)29(30(32,33)34)15-6-5-7-16-29/h8-11,13,17-18H,5-7,12,14-16H2,1-4H3
InChIKeyQVACUJQIODRXON-UHFFFAOYSA-N
XLogP8.18
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.06
LogP ≤ 58.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(3-tert-butylphenyl)-6-methoxy-1,3,5-triazin-2-yl]-4-chlorophenyl]-1-[1-(trifluoromethyl)cyclohexyl]propan-1-one?
The IUPAC name of 3-[3-[4-(3-tert-butylphenyl)-6-methoxy-1,3,5-triazin-2-yl]-4-chlorophenyl]-1-[1-(trifluoromethyl)cyclohexyl]propan-1-one (CID 158656392) is 3-[3-[4-(3-tert-butylphenyl)-6-methoxy-1,3,5-triazin-2-yl]-4-chlorophenyl]-1-[1-(trifluoromethyl)cyclohexyl]propan-1-one.
What is the SMILES notation for 3-[3-[4-(3-tert-butylphenyl)-6-methoxy-1,3,5-triazin-2-yl]-4-chlorophenyl]-1-[1-(trifluoromethyl)cyclohexyl]propan-1-one?
The canonical SMILES for 3-[3-[4-(3-tert-butylphenyl)-6-methoxy-1,3,5-triazin-2-yl]-4-chlorophenyl]-1-[1-(trifluoromethyl)cyclohexyl]propan-1-one is COc1nc(-c2cccc(C(C)(C)C)c2)nc(-c2cc(CCC(=O)C3(C(F)(F)F)CCCCC3)ccc2Cl)n1.
What is the InChIKey of 3-[3-[4-(3-tert-butylphenyl)-6-methoxy-1,3,5-triazin-2-yl]-4-chlorophenyl]-1-[1-(trifluoromethyl)cyclohexyl]propan-1-one?
The InChIKey is QVACUJQIODRXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClF3N3O2/c1-28(2,3)21-10-8-9-20(18-21)25-35-26(37-27(36-25)39-4)22-17-19(11-13-23(22)31)12-14-24(38)29(30(32,33)34)15-6-5-7-16-29/h8-11,13,17-18H,5-7,12,14-16H2,1-4H3.
What are the key properties of 3-[3-[4-(3-tert-butylphenyl)-6-methoxy-1,3,5-triazin-2-yl]-4-chlorophenyl]-1-[1-(trifluoromethyl)cyclohexyl]propan-1-one?
3-[3-[4-(3-tert-butylphenyl)-6-methoxy-1,3,5-triazin-2-yl]-4-chlorophenyl]-1-[1-(trifluoromethyl)cyclohexyl]propan-1-one has a molecular weight of 560.06 g/mol, XLogP of 8.18, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(3-tert-butylphenyl)-6-methoxy-1,3,5-triazin-2-yl]-4-chlorophenyl]-1-[1-(trifluoromethyl)cyclohexyl]propan-1-one is sourced from PubChem (CID 158656392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).