4-chloro-N-[4-[[[2-(dimethylamino)-6-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]benzamide

C25H21ClF3N5O — CID 68943730

IUPAC4-chloro-N-[4-[[[2-(dimethylamino)-6-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]benzamide
SMILESCN(C)c1nc(NCc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)c2cc(C(F)(F)F)ccc2n1
InChIInChI=1S/C25H21ClF3N5O/c1-34(2)24-32-21-12-7-17(25(27,28)29)13-20(21)22(33-24)30-14-15-3-10-19(11-4-15)31-23(35)16-5-8-18(26)9-6-16/h3-13H,14H2,1-2H3,(H,31,35)(H,30,32,33)
InChIKeyDBSQPYVYMJKYQI-UHFFFAOYSA-N
MW499.92 g/mol
LogP6.23
Rot. Bonds6

About 4-chloro-N-[4-[[[2-(dimethylamino)-6-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]benzamide

4-chloro-N-[4-[[[2-(dimethylamino)-6-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]benzamide (PubChem CID 68943730) has the molecular formula C25H21ClF3N5O and a molecular weight of 499.92 g/mol. Its IUPAC name is 4-chloro-N-[4-[[[2-(dimethylamino)-6-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[4-[[[2-(dimethylamino)-6-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]benzamide
PubChem CID68943730
Molecular FormulaC25H21ClF3N5O
Molecular Weight499.92 g/mol
Exact Mass499.14
IUPAC Name4-chloro-N-[4-[[[2-(dimethylamino)-6-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]benzamide
SMILESCN(C)c1nc(NCc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)c2cc(C(F)(F)F)ccc2n1
InChIInChI=1S/C25H21ClF3N5O/c1-34(2)24-32-21-12-7-17(25(27,28)29)13-20(21)22(33-24)30-14-15-3-10-19(11-4-15)31-23(35)16-5-8-18(26)9-6-16/h3-13H,14H2,1-2H3,(H,31,35)(H,30,32,33)
InChIKeyDBSQPYVYMJKYQI-UHFFFAOYSA-N
XLogP6.23
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.92
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-chloro-N-[4-[[[2-(dimethylamino)-6-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]benzamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-[[[2-(dimethylamino)-6-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]benzamide?
The IUPAC name of 4-chloro-N-[4-[[[2-(dimethylamino)-6-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]benzamide (CID 68943730) is 4-chloro-N-[4-[[[2-(dimethylamino)-6-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]benzamide.
What is the SMILES notation for 4-chloro-N-[4-[[[2-(dimethylamino)-6-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]benzamide?
The canonical SMILES for 4-chloro-N-[4-[[[2-(dimethylamino)-6-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]benzamide is CN(C)c1nc(NCc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)c2cc(C(F)(F)F)ccc2n1.
What is the InChIKey of 4-chloro-N-[4-[[[2-(dimethylamino)-6-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]benzamide?
The InChIKey is DBSQPYVYMJKYQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF3N5O/c1-34(2)24-32-21-12-7-17(25(27,28)29)13-20(21)22(33-24)30-14-15-3-10-19(11-4-15)31-23(35)16-5-8-18(26)9-6-16/h3-13H,14H2,1-2H3,(H,31,35)(H,30,32,33).
What are the key properties of 4-chloro-N-[4-[[[2-(dimethylamino)-6-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]benzamide?
4-chloro-N-[4-[[[2-(dimethylamino)-6-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]benzamide has a molecular weight of 499.92 g/mol, XLogP of 6.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-[[[2-(dimethylamino)-6-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]benzamide is sourced from PubChem (CID 68943730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).