7,7-dimethyl-1,3-diphenyl-2-[3-(trifluoromethyl)phenyl]-2,4,6,8-tetrahydroquinazolin-5-one

C29H27F3N2O — CID 162666409

IUPAC7,7-dimethyl-1,3-diphenyl-2-[3-(trifluoromethyl)phenyl]-2,4,6,8-tetrahydroquinazolin-5-one
SMILESCC1(C)CC(=O)C2=C(C1)N(c1ccccc1)C(c1cccc(C(F)(F)F)c1)N(c1ccccc1)C2
InChIInChI=1S/C29H27F3N2O/c1-28(2)17-25-24(26(35)18-28)19-33(22-12-5-3-6-13-22)27(34(25)23-14-7-4-8-15-23)20-10-9-11-21(16-20)29(30,31)32/h3-16,27H,17-19H2,1-2H3
InChIKeyDDGBESSVLXZBDX-UHFFFAOYSA-N
MW476.54 g/mol
LogP7.37
Rot. Bonds3

About 7,7-dimethyl-1,3-diphenyl-2-[3-(trifluoromethyl)phenyl]-2,4,6,8-tetrahydroquinazolin-5-one

7,7-dimethyl-1,3-diphenyl-2-[3-(trifluoromethyl)phenyl]-2,4,6,8-tetrahydroquinazolin-5-one (PubChem CID 162666409) has the molecular formula C29H27F3N2O and a molecular weight of 476.54 g/mol. Its IUPAC name is 7,7-dimethyl-1,3-diphenyl-2-[3-(trifluoromethyl)phenyl]-2,4,6,8-tetrahydroquinazolin-5-one.

Molecular Properties

Compound Name7,7-dimethyl-1,3-diphenyl-2-[3-(trifluoromethyl)phenyl]-2,4,6,8-tetrahydroquinazolin-5-one
PubChem CID162666409
Molecular FormulaC29H27F3N2O
Molecular Weight476.54 g/mol
Exact Mass476.21
IUPAC Name7,7-dimethyl-1,3-diphenyl-2-[3-(trifluoromethyl)phenyl]-2,4,6,8-tetrahydroquinazolin-5-one
SMILESCC1(C)CC(=O)C2=C(C1)N(c1ccccc1)C(c1cccc(C(F)(F)F)c1)N(c1ccccc1)C2
InChIInChI=1S/C29H27F3N2O/c1-28(2)17-25-24(26(35)18-28)19-33(22-12-5-3-6-13-22)27(34(25)23-14-7-4-8-15-23)20-10-9-11-21(16-20)29(30,31)32/h3-16,27H,17-19H2,1-2H3
InChIKeyDDGBESSVLXZBDX-UHFFFAOYSA-N
XLogP7.37
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.54
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-1,3-diphenyl-2-[3-(trifluoromethyl)phenyl]-2,4,6,8-tetrahydroquinazolin-5-one?
The IUPAC name of 7,7-dimethyl-1,3-diphenyl-2-[3-(trifluoromethyl)phenyl]-2,4,6,8-tetrahydroquinazolin-5-one (CID 162666409) is 7,7-dimethyl-1,3-diphenyl-2-[3-(trifluoromethyl)phenyl]-2,4,6,8-tetrahydroquinazolin-5-one.
What is the SMILES notation for 7,7-dimethyl-1,3-diphenyl-2-[3-(trifluoromethyl)phenyl]-2,4,6,8-tetrahydroquinazolin-5-one?
The canonical SMILES for 7,7-dimethyl-1,3-diphenyl-2-[3-(trifluoromethyl)phenyl]-2,4,6,8-tetrahydroquinazolin-5-one is CC1(C)CC(=O)C2=C(C1)N(c1ccccc1)C(c1cccc(C(F)(F)F)c1)N(c1ccccc1)C2.
What is the InChIKey of 7,7-dimethyl-1,3-diphenyl-2-[3-(trifluoromethyl)phenyl]-2,4,6,8-tetrahydroquinazolin-5-one?
The InChIKey is DDGBESSVLXZBDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N2O/c1-28(2)17-25-24(26(35)18-28)19-33(22-12-5-3-6-13-22)27(34(25)23-14-7-4-8-15-23)20-10-9-11-21(16-20)29(30,31)32/h3-16,27H,17-19H2,1-2H3.
What are the key properties of 7,7-dimethyl-1,3-diphenyl-2-[3-(trifluoromethyl)phenyl]-2,4,6,8-tetrahydroquinazolin-5-one?
7,7-dimethyl-1,3-diphenyl-2-[3-(trifluoromethyl)phenyl]-2,4,6,8-tetrahydroquinazolin-5-one has a molecular weight of 476.54 g/mol, XLogP of 7.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-1,3-diphenyl-2-[3-(trifluoromethyl)phenyl]-2,4,6,8-tetrahydroquinazolin-5-one is sourced from PubChem (CID 162666409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).