N-[2-[[2-(diethylamino)acetyl]amino]-5-(trifluoromethyl)phenyl]-4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzamide

C30H31F3N6O2 — CID 15991575

IUPACN-[2-[[2-(diethylamino)acetyl]amino]-5-(trifluoromethyl)phenyl]-4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzamide
SMILESCCN(CC)CC(=O)Nc1ccc(C(F)(F)F)cc1NC(=O)c1ccc(C)c(-c2ccc3nc(NC)ncc3c2)c1
InChIInChI=1S/C30H31F3N6O2/c1-5-39(6-2)17-27(40)36-25-12-10-22(30(31,32)33)15-26(25)37-28(41)20-8-7-18(3)23(14-20)19-9-11-24-21(13-19)16-35-29(34-4)38-24/h7-16H,5-6,17H2,1-4H3,(H,36,40)(H,37,41)(H,34,35,38)
InChIKeyYGLITMMDQOZAHY-UHFFFAOYSA-N
MW564.61 g/mol
LogP6.20
Rot. Bonds9

About N-[2-[[2-(diethylamino)acetyl]amino]-5-(trifluoromethyl)phenyl]-4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzamide

N-[2-[[2-(diethylamino)acetyl]amino]-5-(trifluoromethyl)phenyl]-4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzamide (PubChem CID 15991575) has the molecular formula C30H31F3N6O2 and a molecular weight of 564.61 g/mol. Its IUPAC name is N-[2-[[2-(diethylamino)acetyl]amino]-5-(trifluoromethyl)phenyl]-4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzamide.

Molecular Properties

Compound NameN-[2-[[2-(diethylamino)acetyl]amino]-5-(trifluoromethyl)phenyl]-4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzamide
PubChem CID15991575
Molecular FormulaC30H31F3N6O2
Molecular Weight564.61 g/mol
Exact Mass564.25
IUPAC NameN-[2-[[2-(diethylamino)acetyl]amino]-5-(trifluoromethyl)phenyl]-4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzamide
SMILESCCN(CC)CC(=O)Nc1ccc(C(F)(F)F)cc1NC(=O)c1ccc(C)c(-c2ccc3nc(NC)ncc3c2)c1
InChIInChI=1S/C30H31F3N6O2/c1-5-39(6-2)17-27(40)36-25-12-10-22(30(31,32)33)15-26(25)37-28(41)20-8-7-18(3)23(14-20)19-9-11-24-21(13-19)16-35-29(34-4)38-24/h7-16H,5-6,17H2,1-4H3,(H,36,40)(H,37,41)(H,34,35,38)
InChIKeyYGLITMMDQOZAHY-UHFFFAOYSA-N
XLogP6.20
TPSA99.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.61
LogP ≤ 56.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzamide
CID 58830060
4-methyl-3-[2-(methylamino)quinazolin-6-yl]-N-[2-[methyl-(1-methylpiperidin-4-yl)amino]-5-(trifluoromethyl)phenyl]benzamide
CID 58829670
4-methyl-3-[2-(methylamino)quinazolin-6-yl]-N-[5-methyl-2-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]benzamide
CID 58829986
3-[2-[3-(diethylamino)propylamino]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 58829132
3-(2-aminoquinazolin-6-yl)-N-[2-[4-(dimethylamino)butylamino]-4-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 69465278
2-fluoro-N-[4-methyl-3-[2-(methylamino)quinazolin-6-yl]phenyl]-5-(trifluoromethyl)benzamide
CID 58829062
N-[3-[2-[3-(diethylamino)propylamino]quinazolin-6-yl]-4-methylphenyl]-3,5-bis(trifluoromethyl)benzamide
CID 58829144
4-methyl-3-[2-(2-piperidin-1-ylethylamino)quinazolin-6-yl]-N-[2-(pyrrolidine-1-carbonyl)-5-(trifluoromethyl)phenyl]benzamide
CID 58829098
3-[2-[3-(diethylamino)propylamino]quinazolin-6-yl]-N-[4-fluoro-3-[(2-methoxyacetyl)amino]phenyl]-4-methylbenzamide
CID 58829135
N-[3-[[2-(diethylamino)acetyl]amino]-2,4-dimethylphenyl]-3-(trifluoromethyl)benzamide
CID 91060611
N-[4-chloro-3-[2-(methylamino)quinazolin-6-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 58829369
3-(2-aminoquinazolin-6-yl)-4-methyl-N-[4-propan-2-yl-2-(trifluoromethyl)phenyl]benzamide
CID 58829992

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(diethylamino)acetyl]amino]-5-(trifluoromethyl)phenyl]-4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzamide?
The IUPAC name of N-[2-[[2-(diethylamino)acetyl]amino]-5-(trifluoromethyl)phenyl]-4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzamide (CID 15991575) is N-[2-[[2-(diethylamino)acetyl]amino]-5-(trifluoromethyl)phenyl]-4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzamide.
What is the SMILES notation for N-[2-[[2-(diethylamino)acetyl]amino]-5-(trifluoromethyl)phenyl]-4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzamide?
The canonical SMILES for N-[2-[[2-(diethylamino)acetyl]amino]-5-(trifluoromethyl)phenyl]-4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzamide is CCN(CC)CC(=O)Nc1ccc(C(F)(F)F)cc1NC(=O)c1ccc(C)c(-c2ccc3nc(NC)ncc3c2)c1.
What is the InChIKey of N-[2-[[2-(diethylamino)acetyl]amino]-5-(trifluoromethyl)phenyl]-4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzamide?
The InChIKey is YGLITMMDQOZAHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N6O2/c1-5-39(6-2)17-27(40)36-25-12-10-22(30(31,32)33)15-26(25)37-28(41)20-8-7-18(3)23(14-20)19-9-11-24-21(13-19)16-35-29(34-4)38-24/h7-16H,5-6,17H2,1-4H3,(H,36,40)(H,37,41)(H,34,35,38).
What are the key properties of N-[2-[[2-(diethylamino)acetyl]amino]-5-(trifluoromethyl)phenyl]-4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzamide?
N-[2-[[2-(diethylamino)acetyl]amino]-5-(trifluoromethyl)phenyl]-4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzamide has a molecular weight of 564.61 g/mol, XLogP of 6.20, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-(diethylamino)acetyl]amino]-5-(trifluoromethyl)phenyl]-4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzamide is sourced from PubChem (CID 15991575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).