5-benzoyl-4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-6-hydroxy-1-methyl-6-(trifluoromethyl)-1,3-diazinan-2-one

C27H24ClF3N2O5 — CID 3617504

IUPAC5-benzoyl-4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-6-hydroxy-1-methyl-6-(trifluoromethyl)-1,3-diazinan-2-one
SMILESCOc1cc(C2NC(=O)N(C)C(O)(C(F)(F)F)C2C(=O)c2ccccc2)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C27H24ClF3N2O5/c1-33-25(35)32-23(22(26(33,36)27(29,30)31)24(34)17-6-4-3-5-7-17)18-10-13-20(21(14-18)37-2)38-15-16-8-11-19(28)12-9-16/h3-14,22-23,36H,15H2,1-2H3,(H,32,35)
InChIKeyIXCDORJIRFWWHW-UHFFFAOYSA-N
MW548.95 g/mol
LogP5.37
Rot. Bonds7

About 5-benzoyl-4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-6-hydroxy-1-methyl-6-(trifluoromethyl)-1,3-diazinan-2-one

5-benzoyl-4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-6-hydroxy-1-methyl-6-(trifluoromethyl)-1,3-diazinan-2-one (PubChem CID 3617504) has the molecular formula C27H24ClF3N2O5 and a molecular weight of 548.95 g/mol. Its IUPAC name is 5-benzoyl-4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-6-hydroxy-1-methyl-6-(trifluoromethyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name5-benzoyl-4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-6-hydroxy-1-methyl-6-(trifluoromethyl)-1,3-diazinan-2-one
PubChem CID3617504
Molecular FormulaC27H24ClF3N2O5
Molecular Weight548.95 g/mol
Exact Mass548.13
IUPAC Name5-benzoyl-4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-6-hydroxy-1-methyl-6-(trifluoromethyl)-1,3-diazinan-2-one
SMILESCOc1cc(C2NC(=O)N(C)C(O)(C(F)(F)F)C2C(=O)c2ccccc2)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C27H24ClF3N2O5/c1-33-25(35)32-23(22(26(33,36)27(29,30)31)24(34)17-6-4-3-5-7-17)18-10-13-20(21(14-18)37-2)38-15-16-8-11-19(28)12-9-16/h3-14,22-23,36H,15H2,1-2H3,(H,32,35)
InChIKeyIXCDORJIRFWWHW-UHFFFAOYSA-N
XLogP5.37
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.95
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-benzoyl-4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-6-hydroxy-1-methyl-6-(trifluoromethyl)-1,3-diazinan-2-one?
The IUPAC name of 5-benzoyl-4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-6-hydroxy-1-methyl-6-(trifluoromethyl)-1,3-diazinan-2-one (CID 3617504) is 5-benzoyl-4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-6-hydroxy-1-methyl-6-(trifluoromethyl)-1,3-diazinan-2-one.
What is the SMILES notation for 5-benzoyl-4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-6-hydroxy-1-methyl-6-(trifluoromethyl)-1,3-diazinan-2-one?
The canonical SMILES for 5-benzoyl-4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-6-hydroxy-1-methyl-6-(trifluoromethyl)-1,3-diazinan-2-one is COc1cc(C2NC(=O)N(C)C(O)(C(F)(F)F)C2C(=O)c2ccccc2)ccc1OCc1ccc(Cl)cc1.
What is the InChIKey of 5-benzoyl-4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-6-hydroxy-1-methyl-6-(trifluoromethyl)-1,3-diazinan-2-one?
The InChIKey is IXCDORJIRFWWHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClF3N2O5/c1-33-25(35)32-23(22(26(33,36)27(29,30)31)24(34)17-6-4-3-5-7-17)18-10-13-20(21(14-18)37-2)38-15-16-8-11-19(28)12-9-16/h3-14,22-23,36H,15H2,1-2H3,(H,32,35).
What are the key properties of 5-benzoyl-4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-6-hydroxy-1-methyl-6-(trifluoromethyl)-1,3-diazinan-2-one?
5-benzoyl-4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-6-hydroxy-1-methyl-6-(trifluoromethyl)-1,3-diazinan-2-one has a molecular weight of 548.95 g/mol, XLogP of 5.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzoyl-4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-6-hydroxy-1-methyl-6-(trifluoromethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 3617504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).