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

C27H25ClF3N5O — CID 68943033

IUPAC4-chloro-N-[4-[[[2-(diethylamino)-6-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]benzamide
SMILESCCN(CC)c1nc(NCc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)c2cc(C(F)(F)F)ccc2n1
InChIInChI=1S/C27H25ClF3N5O/c1-3-36(4-2)26-34-23-14-9-19(27(29,30)31)15-22(23)24(35-26)32-16-17-5-12-21(13-6-17)33-25(37)18-7-10-20(28)11-8-18/h5-15H,3-4,16H2,1-2H3,(H,33,37)(H,32,34,35)
InChIKeyJEBUQSDWKNBDPR-UHFFFAOYSA-N
MW527.98 g/mol
LogP7.01
Rot. Bonds8

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

4-chloro-N-[4-[[[2-(diethylamino)-6-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]benzamide (PubChem CID 68943033) has the molecular formula C27H25ClF3N5O and a molecular weight of 527.98 g/mol. Its IUPAC name is 4-chloro-N-[4-[[[2-(diethylamino)-6-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[4-[[[2-(diethylamino)-6-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]benzamide
PubChem CID68943033
Molecular FormulaC27H25ClF3N5O
Molecular Weight527.98 g/mol
Exact Mass527.17
IUPAC Name4-chloro-N-[4-[[[2-(diethylamino)-6-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]benzamide
SMILESCCN(CC)c1nc(NCc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)c2cc(C(F)(F)F)ccc2n1
InChIInChI=1S/C27H25ClF3N5O/c1-3-36(4-2)26-34-23-14-9-19(27(29,30)31)15-22(23)24(35-26)32-16-17-5-12-21(13-6-17)33-25(37)18-7-10-20(28)11-8-18/h5-15H,3-4,16H2,1-2H3,(H,33,37)(H,32,34,35)
InChIKeyJEBUQSDWKNBDPR-UHFFFAOYSA-N
XLogP7.01
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.98
LogP ≤ 57.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-[[[2-(diethylamino)-6-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]benzamide?
The IUPAC name of 4-chloro-N-[4-[[[2-(diethylamino)-6-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]benzamide (CID 68943033) is 4-chloro-N-[4-[[[2-(diethylamino)-6-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]benzamide.
What is the SMILES notation for 4-chloro-N-[4-[[[2-(diethylamino)-6-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]benzamide?
The canonical SMILES for 4-chloro-N-[4-[[[2-(diethylamino)-6-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]benzamide is CCN(CC)c1nc(NCc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)c2cc(C(F)(F)F)ccc2n1.
What is the InChIKey of 4-chloro-N-[4-[[[2-(diethylamino)-6-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]benzamide?
The InChIKey is JEBUQSDWKNBDPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClF3N5O/c1-3-36(4-2)26-34-23-14-9-19(27(29,30)31)15-22(23)24(35-26)32-16-17-5-12-21(13-6-17)33-25(37)18-7-10-20(28)11-8-18/h5-15H,3-4,16H2,1-2H3,(H,33,37)(H,32,34,35).
What are the key properties of 4-chloro-N-[4-[[[2-(diethylamino)-6-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]benzamide?
4-chloro-N-[4-[[[2-(diethylamino)-6-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]benzamide has a molecular weight of 527.98 g/mol, XLogP of 7.01, 8 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-(diethylamino)-6-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]benzamide is sourced from PubChem (CID 68943033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).