3-(2-amino-7-hydroxy-8-phenylquinazolin-6-yl)-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide

C29H21F3N4O2 — CID 137143953

IUPAC3-(2-amino-7-hydroxy-8-phenylquinazolin-6-yl)-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1cc2cnc(N)nc2c(-c2ccccc2)c1O
InChIInChI=1S/C29H21F3N4O2/c1-16-10-11-18(27(38)35-21-9-5-8-20(14-21)29(30,31)32)12-22(16)23-13-19-15-34-28(33)36-25(19)24(26(23)37)17-6-3-2-4-7-17/h2-15,37H,1H3,(H,35,38)(H2,33,34,36)
InChIKeyBJIBGQFCCIXTLS-UHFFFAOYSA-N
MW514.51 g/mol
LogP6.83
Rot. Bonds4

About 3-(2-amino-7-hydroxy-8-phenylquinazolin-6-yl)-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide

3-(2-amino-7-hydroxy-8-phenylquinazolin-6-yl)-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 137143953) has the molecular formula C29H21F3N4O2 and a molecular weight of 514.51 g/mol. Its IUPAC name is 3-(2-amino-7-hydroxy-8-phenylquinazolin-6-yl)-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-(2-amino-7-hydroxy-8-phenylquinazolin-6-yl)-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID137143953
Molecular FormulaC29H21F3N4O2
Molecular Weight514.51 g/mol
Exact Mass514.16
IUPAC Name3-(2-amino-7-hydroxy-8-phenylquinazolin-6-yl)-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1cc2cnc(N)nc2c(-c2ccccc2)c1O
InChIInChI=1S/C29H21F3N4O2/c1-16-10-11-18(27(38)35-21-9-5-8-20(14-21)29(30,31)32)12-22(16)23-13-19-15-34-28(33)36-25(19)24(26(23)37)17-6-3-2-4-7-17/h2-15,37H,1H3,(H,35,38)(H2,33,34,36)
InChIKeyBJIBGQFCCIXTLS-UHFFFAOYSA-N
XLogP6.83
TPSA101.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.51
LogP ≤ 56.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-aminophenyl)-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 69043668
tert-butyl 4-[4-[2-amino-7-methoxy-6-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]quinazolin-8-yl]pyrazol-1-yl]piperidine-1-carboxylate
CID 66898265
3-(2-aminoquinazolin-6-yl)-4-methyl-N-[4-phenyl-3-(trifluoromethyl)phenyl]benzamide
CID 71211094
3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 11545702
3-[7-methoxy-2-(propan-2-ylamino)-8-pyridin-2-ylquinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 66922089
N-[3-(7-amino-2-oxo-1H-1,6-naphthyridin-3-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 143032065
2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]benzoic acid
CID 24823425
4-hydroxy-3-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 103955327
3-[5-cyano-6-(methylamino)-3-pyridinyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 130404988
3-(2-amino-8-bromo-7-methoxyquinazolin-6-yl)-4-methyl-N-[6-(trifluoromethyl)-2-pyridinyl]benzamide
CID 66898358
4-methyl-1-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
CID 68505609
2,7-dimethyl-3-phenyl-N-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 46338373

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-7-hydroxy-8-phenylquinazolin-6-yl)-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-(2-amino-7-hydroxy-8-phenylquinazolin-6-yl)-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide (CID 137143953) is 3-(2-amino-7-hydroxy-8-phenylquinazolin-6-yl)-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-(2-amino-7-hydroxy-8-phenylquinazolin-6-yl)-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-(2-amino-7-hydroxy-8-phenylquinazolin-6-yl)-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1cc2cnc(N)nc2c(-c2ccccc2)c1O.
What is the InChIKey of 3-(2-amino-7-hydroxy-8-phenylquinazolin-6-yl)-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is BJIBGQFCCIXTLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F3N4O2/c1-16-10-11-18(27(38)35-21-9-5-8-20(14-21)29(30,31)32)12-22(16)23-13-19-15-34-28(33)36-25(19)24(26(23)37)17-6-3-2-4-7-17/h2-15,37H,1H3,(H,35,38)(H2,33,34,36).
What are the key properties of 3-(2-amino-7-hydroxy-8-phenylquinazolin-6-yl)-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
3-(2-amino-7-hydroxy-8-phenylquinazolin-6-yl)-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 514.51 g/mol, XLogP of 6.83, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-7-hydroxy-8-phenylquinazolin-6-yl)-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 137143953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).