N-[3-[2-[3-(diethylamino)propylamino]quinazolin-6-yl]-4-methylphenyl]-3,5-bis(trifluoromethyl)benzamide

C31H31F6N5O — CID 58829144

IUPACN-[3-[2-[3-(diethylamino)propylamino]quinazolin-6-yl]-4-methylphenyl]-3,5-bis(trifluoromethyl)benzamide
SMILESCCN(CC)CCCNc1ncc2cc(-c3cc(NC(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)ccc3C)ccc2n1
InChIInChI=1S/C31H31F6N5O/c1-4-42(5-2)12-6-11-38-29-39-18-22-13-20(8-10-27(22)41-29)26-17-25(9-7-19(26)3)40-28(43)21-14-23(30(32,33)34)16-24(15-21)31(35,36)37/h7-10,13-18H,4-6,11-12H2,1-3H3,(H,40,43)(H,38,39,41)
InChIKeyFKPVJKBAHBOCMI-UHFFFAOYSA-N
MW603.61 g/mol
LogP8.04
Rot. Bonds10

About N-[3-[2-[3-(diethylamino)propylamino]quinazolin-6-yl]-4-methylphenyl]-3,5-bis(trifluoromethyl)benzamide

N-[3-[2-[3-(diethylamino)propylamino]quinazolin-6-yl]-4-methylphenyl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 58829144) has the molecular formula C31H31F6N5O and a molecular weight of 603.61 g/mol. Its IUPAC name is N-[3-[2-[3-(diethylamino)propylamino]quinazolin-6-yl]-4-methylphenyl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[2-[3-(diethylamino)propylamino]quinazolin-6-yl]-4-methylphenyl]-3,5-bis(trifluoromethyl)benzamide
PubChem CID58829144
Molecular FormulaC31H31F6N5O
Molecular Weight603.61 g/mol
Exact Mass603.24
IUPAC NameN-[3-[2-[3-(diethylamino)propylamino]quinazolin-6-yl]-4-methylphenyl]-3,5-bis(trifluoromethyl)benzamide
SMILESCCN(CC)CCCNc1ncc2cc(-c3cc(NC(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)ccc3C)ccc2n1
InChIInChI=1S/C31H31F6N5O/c1-4-42(5-2)12-6-11-38-29-39-18-22-13-20(8-10-27(22)41-29)26-17-25(9-7-19(26)3)40-28(43)21-14-23(30(32,33)34)16-24(15-21)31(35,36)37/h7-10,13-18H,4-6,11-12H2,1-3H3,(H,40,43)(H,38,39,41)
InChIKeyFKPVJKBAHBOCMI-UHFFFAOYSA-N
XLogP8.04
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.61
LogP ≤ 58.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[3-[2-[3-(diethylamino)propylamino]quinazolin-6-yl]-4-methylphenyl]-3,5-bis(trifluoromethyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-[3-(diethylamino)propylamino]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 58829132
3-[2-[3-(diethylamino)propylamino]quinazolin-6-yl]-N-[4-fluoro-3-[(2-methoxyacetyl)amino]phenyl]-4-methylbenzamide
CID 58829135
2-fluoro-N-[4-methyl-3-[2-(methylamino)quinazolin-6-yl]phenyl]-5-(trifluoromethyl)benzamide
CID 58829062
N-[2-[[2-(diethylamino)acetyl]amino]-5-(trifluoromethyl)phenyl]-4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzamide
CID 15991575
N-[3-(2-aminoquinolin-6-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 59437987
N-[4-chloro-3-[2-(methylamino)quinazolin-6-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 58829369
3-(2-aminoquinazolin-6-yl)-N-[3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 58829444
N-[6-(2,6-dichlorophenyl)quinazolin-2-yl]-N',N'-diethylpropane-1,3-diamine
CID 58829176
N-[2-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzamide
CID 58830060
N-[3-[7-[3-(dimethylamino)propylamino]-1-methyl-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 59833794
3-(2-aminoquinazolin-6-yl)-N-[2-[4-(dimethylamino)butylamino]-4-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 69465278
4-methyl-3-[2-(2-piperidin-1-ylethylamino)quinazolin-6-yl]-N-[2-(pyrrolidine-1-carbonyl)-5-(trifluoromethyl)phenyl]benzamide
CID 58829098

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[3-(diethylamino)propylamino]quinazolin-6-yl]-4-methylphenyl]-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[2-[3-(diethylamino)propylamino]quinazolin-6-yl]-4-methylphenyl]-3,5-bis(trifluoromethyl)benzamide (CID 58829144) is N-[3-[2-[3-(diethylamino)propylamino]quinazolin-6-yl]-4-methylphenyl]-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[2-[3-(diethylamino)propylamino]quinazolin-6-yl]-4-methylphenyl]-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[2-[3-(diethylamino)propylamino]quinazolin-6-yl]-4-methylphenyl]-3,5-bis(trifluoromethyl)benzamide is CCN(CC)CCCNc1ncc2cc(-c3cc(NC(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)ccc3C)ccc2n1.
What is the InChIKey of N-[3-[2-[3-(diethylamino)propylamino]quinazolin-6-yl]-4-methylphenyl]-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is FKPVJKBAHBOCMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F6N5O/c1-4-42(5-2)12-6-11-38-29-39-18-22-13-20(8-10-27(22)41-29)26-17-25(9-7-19(26)3)40-28(43)21-14-23(30(32,33)34)16-24(15-21)31(35,36)37/h7-10,13-18H,4-6,11-12H2,1-3H3,(H,40,43)(H,38,39,41).
What are the key properties of N-[3-[2-[3-(diethylamino)propylamino]quinazolin-6-yl]-4-methylphenyl]-3,5-bis(trifluoromethyl)benzamide?
N-[3-[2-[3-(diethylamino)propylamino]quinazolin-6-yl]-4-methylphenyl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 603.61 g/mol, XLogP of 8.04, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[3-(diethylamino)propylamino]quinazolin-6-yl]-4-methylphenyl]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 58829144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).