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

C24H19ClF3N5O — CID 68944391

IUPAC4-chloro-N-[4-[[[2-(methylamino)-6-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]benzamide
SMILESCNc1nc(NCc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)c2cc(C(F)(F)F)ccc2n1
InChIInChI=1S/C24H19ClF3N5O/c1-29-23-32-20-11-6-16(24(26,27)28)12-19(20)21(33-23)30-13-14-2-9-18(10-3-14)31-22(34)15-4-7-17(25)8-5-15/h2-12H,13H2,1H3,(H,31,34)(H2,29,30,32,33)
InChIKeySEEGTULJFJHBLM-UHFFFAOYSA-N
MW485.90 g/mol
LogP6.21
Rot. Bonds6

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

4-chloro-N-[4-[[[2-(methylamino)-6-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]benzamide (PubChem CID 68944391) has the molecular formula C24H19ClF3N5O and a molecular weight of 485.90 g/mol. Its IUPAC name is 4-chloro-N-[4-[[[2-(methylamino)-6-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[4-[[[2-(methylamino)-6-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]benzamide
PubChem CID68944391
Molecular FormulaC24H19ClF3N5O
Molecular Weight485.90 g/mol
Exact Mass485.12
IUPAC Name4-chloro-N-[4-[[[2-(methylamino)-6-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]benzamide
SMILESCNc1nc(NCc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)c2cc(C(F)(F)F)ccc2n1
InChIInChI=1S/C24H19ClF3N5O/c1-29-23-32-20-11-6-16(24(26,27)28)12-19(20)21(33-23)30-13-14-2-9-18(10-3-14)31-22(34)15-4-7-17(25)8-5-15/h2-12H,13H2,1H3,(H,31,34)(H2,29,30,32,33)
InChIKeySEEGTULJFJHBLM-UHFFFAOYSA-N
XLogP6.21
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.90
LogP ≤ 56.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-[[[2-(methylamino)-6-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]benzamide?
The IUPAC name of 4-chloro-N-[4-[[[2-(methylamino)-6-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]benzamide (CID 68944391) is 4-chloro-N-[4-[[[2-(methylamino)-6-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]benzamide.
What is the SMILES notation for 4-chloro-N-[4-[[[2-(methylamino)-6-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]benzamide?
The canonical SMILES for 4-chloro-N-[4-[[[2-(methylamino)-6-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]benzamide is CNc1nc(NCc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)c2cc(C(F)(F)F)ccc2n1.
What is the InChIKey of 4-chloro-N-[4-[[[2-(methylamino)-6-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]benzamide?
The InChIKey is SEEGTULJFJHBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF3N5O/c1-29-23-32-20-11-6-16(24(26,27)28)12-19(20)21(33-23)30-13-14-2-9-18(10-3-14)31-22(34)15-4-7-17(25)8-5-15/h2-12H,13H2,1H3,(H,31,34)(H2,29,30,32,33).
What are the key properties of 4-chloro-N-[4-[[[2-(methylamino)-6-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]benzamide?
4-chloro-N-[4-[[[2-(methylamino)-6-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]benzamide has a molecular weight of 485.90 g/mol, XLogP of 6.21, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-[[[2-(methylamino)-6-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]benzamide is sourced from PubChem (CID 68944391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).