3-(2-aminoquinazolin-6-yl)-4-methyl-N-[4-phenyl-3-(trifluoromethyl)phenyl]benzamide

C29H21F3N4O — CID 71211094

IUPAC3-(2-aminoquinazolin-6-yl)-4-methyl-N-[4-phenyl-3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(-c3ccccc3)c(C(F)(F)F)c2)cc1-c1ccc2nc(N)ncc2c1
InChIInChI=1S/C29H21F3N4O/c1-17-7-8-20(14-24(17)19-9-12-26-21(13-19)16-34-28(33)36-26)27(37)35-22-10-11-23(18-5-3-2-4-6-18)25(15-22)29(30,31)32/h2-16H,1H3,(H,35,37)(H2,33,34,36)
InChIKeyCDOUYGOKYCRXCZ-UHFFFAOYSA-N
MW498.51 g/mol
LogP7.13
Rot. Bonds4

About 3-(2-aminoquinazolin-6-yl)-4-methyl-N-[4-phenyl-3-(trifluoromethyl)phenyl]benzamide

3-(2-aminoquinazolin-6-yl)-4-methyl-N-[4-phenyl-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 71211094) has the molecular formula C29H21F3N4O and a molecular weight of 498.51 g/mol. Its IUPAC name is 3-(2-aminoquinazolin-6-yl)-4-methyl-N-[4-phenyl-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-(2-aminoquinazolin-6-yl)-4-methyl-N-[4-phenyl-3-(trifluoromethyl)phenyl]benzamide
PubChem CID71211094
Molecular FormulaC29H21F3N4O
Molecular Weight498.51 g/mol
Exact Mass498.17
IUPAC Name3-(2-aminoquinazolin-6-yl)-4-methyl-N-[4-phenyl-3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(-c3ccccc3)c(C(F)(F)F)c2)cc1-c1ccc2nc(N)ncc2c1
InChIInChI=1S/C29H21F3N4O/c1-17-7-8-20(14-24(17)19-9-12-26-21(13-19)16-34-28(33)36-26)27(37)35-22-10-11-23(18-5-3-2-4-6-18)25(15-22)29(30,31)32/h2-16H,1H3,(H,35,37)(H2,33,34,36)
InChIKeyCDOUYGOKYCRXCZ-UHFFFAOYSA-N
XLogP7.13
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.51
LogP ≤ 57.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoquinazolin-6-yl)-4-methyl-N-[4-phenyl-3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-(2-aminoquinazolin-6-yl)-4-methyl-N-[4-phenyl-3-(trifluoromethyl)phenyl]benzamide (CID 71211094) is 3-(2-aminoquinazolin-6-yl)-4-methyl-N-[4-phenyl-3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-(2-aminoquinazolin-6-yl)-4-methyl-N-[4-phenyl-3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-(2-aminoquinazolin-6-yl)-4-methyl-N-[4-phenyl-3-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2ccc(-c3ccccc3)c(C(F)(F)F)c2)cc1-c1ccc2nc(N)ncc2c1.
What is the InChIKey of 3-(2-aminoquinazolin-6-yl)-4-methyl-N-[4-phenyl-3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is CDOUYGOKYCRXCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F3N4O/c1-17-7-8-20(14-24(17)19-9-12-26-21(13-19)16-34-28(33)36-26)27(37)35-22-10-11-23(18-5-3-2-4-6-18)25(15-22)29(30,31)32/h2-16H,1H3,(H,35,37)(H2,33,34,36).
What are the key properties of 3-(2-aminoquinazolin-6-yl)-4-methyl-N-[4-phenyl-3-(trifluoromethyl)phenyl]benzamide?
3-(2-aminoquinazolin-6-yl)-4-methyl-N-[4-phenyl-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 498.51 g/mol, XLogP of 7.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoquinazolin-6-yl)-4-methyl-N-[4-phenyl-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 71211094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).