N-[3-[4-amino-2-(2-anilino-2-oxoethyl)-5-fluoroquinazolin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide

C31H23F4N5O2 — CID 162767247

IUPACN-[3-[4-amino-2-(2-anilino-2-oxoethyl)-5-fluoroquinazolin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1ccc2nc(CC(=O)Nc3ccccc3)nc(N)c2c1F
InChIInChI=1S/C31H23F4N5O2/c1-17-10-11-21(38-30(42)18-6-5-7-19(14-18)31(33,34)35)15-23(17)22-12-13-24-27(28(22)32)29(36)40-25(39-24)16-26(41)37-20-8-3-2-4-9-20/h2-15H,16H2,1H3,(H,37,41)(H,38,42)(H2,36,39,40)
InChIKeyHKKSJTSOXZMTQU-UHFFFAOYSA-N
MW573.55 g/mol
LogP6.78
Rot. Bonds6

About N-[3-[4-amino-2-(2-anilino-2-oxoethyl)-5-fluoroquinazolin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide

N-[3-[4-amino-2-(2-anilino-2-oxoethyl)-5-fluoroquinazolin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 162767247) has the molecular formula C31H23F4N5O2 and a molecular weight of 573.55 g/mol. Its IUPAC name is N-[3-[4-amino-2-(2-anilino-2-oxoethyl)-5-fluoroquinazolin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[4-amino-2-(2-anilino-2-oxoethyl)-5-fluoroquinazolin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
PubChem CID162767247
Molecular FormulaC31H23F4N5O2
Molecular Weight573.55 g/mol
Exact Mass573.18
IUPAC NameN-[3-[4-amino-2-(2-anilino-2-oxoethyl)-5-fluoroquinazolin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1ccc2nc(CC(=O)Nc3ccccc3)nc(N)c2c1F
InChIInChI=1S/C31H23F4N5O2/c1-17-10-11-21(38-30(42)18-6-5-7-19(14-18)31(33,34)35)15-23(17)22-12-13-24-27(28(22)32)29(36)40-25(39-24)16-26(41)37-20-8-3-2-4-9-20/h2-15H,16H2,1H3,(H,37,41)(H,38,42)(H2,36,39,40)
InChIKeyHKKSJTSOXZMTQU-UHFFFAOYSA-N
XLogP6.78
TPSA110.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.55
LogP ≤ 56.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(2-aminoquinolin-6-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 59437987
N-[3-(7-amino-2-oxo-1H-1,6-naphthyridin-3-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 143032065
2-amino-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide
CID 25151133
N-[3-[3-amino-4-methyl-5-[2-(methylamino)ethyl]-2H-pyrazolo[3,4-b]pyridin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 46204331
N-(7-fluoro-6-methyl-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide
CID 89461424
2-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-thiazole-5-carboxamide
CID 90937276
3-[3-(2-aminophenyl)propanoylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 54795446
N-(3-amino-4-methylphenyl)-3-(trifluoromethyl)benzamide;2-anilino-1,3-thiazole-5-carboxylic acid
CID 162621852
N-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzamide
CID 130471222
3-(3-aminophenyl)-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 69043668
3-[[2-[4-(2-methylpropanoylamino)anilino]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 54833107
3-[[2-(2-amino-6-methylphenyl)acetyl]amino]-N-[4-(phenylsulfamoyl)phenyl]benzamide
CID 169008517

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-amino-2-(2-anilino-2-oxoethyl)-5-fluoroquinazolin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[4-amino-2-(2-anilino-2-oxoethyl)-5-fluoroquinazolin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide (CID 162767247) is N-[3-[4-amino-2-(2-anilino-2-oxoethyl)-5-fluoroquinazolin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[4-amino-2-(2-anilino-2-oxoethyl)-5-fluoroquinazolin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[4-amino-2-(2-anilino-2-oxoethyl)-5-fluoroquinazolin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1ccc2nc(CC(=O)Nc3ccccc3)nc(N)c2c1F.
What is the InChIKey of N-[3-[4-amino-2-(2-anilino-2-oxoethyl)-5-fluoroquinazolin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is HKKSJTSOXZMTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23F4N5O2/c1-17-10-11-21(38-30(42)18-6-5-7-19(14-18)31(33,34)35)15-23(17)22-12-13-24-27(28(22)32)29(36)40-25(39-24)16-26(41)37-20-8-3-2-4-9-20/h2-15H,16H2,1H3,(H,37,41)(H,38,42)(H2,36,39,40).
What are the key properties of N-[3-[4-amino-2-(2-anilino-2-oxoethyl)-5-fluoroquinazolin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
N-[3-[4-amino-2-(2-anilino-2-oxoethyl)-5-fluoroquinazolin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 573.55 g/mol, XLogP of 6.78, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-amino-2-(2-anilino-2-oxoethyl)-5-fluoroquinazolin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 162767247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).