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

C27H23ClF3N5O — CID 68939980

IUPAC4-chloro-N-[4-[[[2-(cyclobutylamino)-6-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]benzamide
SMILESO=C(Nc1ccc(CNc2nc(NC3CCC3)nc3ccc(C(F)(F)F)cc23)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C27H23ClF3N5O/c28-19-9-6-17(7-10-19)25(37)33-21-11-4-16(5-12-21)15-32-24-22-14-18(27(29,30)31)8-13-23(22)35-26(36-24)34-20-2-1-3-20/h4-14,20H,1-3,15H2,(H,33,37)(H2,32,34,35,36)
InChIKeyHEKJEWQZZJZBIH-UHFFFAOYSA-N
MW525.96 g/mol
LogP7.13
Rot. Bonds7

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

4-chloro-N-[4-[[[2-(cyclobutylamino)-6-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]benzamide (PubChem CID 68939980) has the molecular formula C27H23ClF3N5O and a molecular weight of 525.96 g/mol. Its IUPAC name is 4-chloro-N-[4-[[[2-(cyclobutylamino)-6-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[4-[[[2-(cyclobutylamino)-6-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]benzamide
PubChem CID68939980
Molecular FormulaC27H23ClF3N5O
Molecular Weight525.96 g/mol
Exact Mass525.15
IUPAC Name4-chloro-N-[4-[[[2-(cyclobutylamino)-6-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]benzamide
SMILESO=C(Nc1ccc(CNc2nc(NC3CCC3)nc3ccc(C(F)(F)F)cc23)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C27H23ClF3N5O/c28-19-9-6-17(7-10-19)25(37)33-21-11-4-16(5-12-21)15-32-24-22-14-18(27(29,30)31)8-13-23(22)35-26(36-24)34-20-2-1-3-20/h4-14,20H,1-3,15H2,(H,33,37)(H2,32,34,35,36)
InChIKeyHEKJEWQZZJZBIH-UHFFFAOYSA-N
XLogP7.13
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.96
LogP ≤ 57.13
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-(cyclobutylamino)-6-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]benzamide?
The IUPAC name of 4-chloro-N-[4-[[[2-(cyclobutylamino)-6-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]benzamide (CID 68939980) is 4-chloro-N-[4-[[[2-(cyclobutylamino)-6-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]benzamide.
What is the SMILES notation for 4-chloro-N-[4-[[[2-(cyclobutylamino)-6-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]benzamide?
The canonical SMILES for 4-chloro-N-[4-[[[2-(cyclobutylamino)-6-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]benzamide is O=C(Nc1ccc(CNc2nc(NC3CCC3)nc3ccc(C(F)(F)F)cc23)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[4-[[[2-(cyclobutylamino)-6-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]benzamide?
The InChIKey is HEKJEWQZZJZBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClF3N5O/c28-19-9-6-17(7-10-19)25(37)33-21-11-4-16(5-12-21)15-32-24-22-14-18(27(29,30)31)8-13-23(22)35-26(36-24)34-20-2-1-3-20/h4-14,20H,1-3,15H2,(H,33,37)(H2,32,34,35,36).
What are the key properties of 4-chloro-N-[4-[[[2-(cyclobutylamino)-6-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]benzamide?
4-chloro-N-[4-[[[2-(cyclobutylamino)-6-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]benzamide has a molecular weight of 525.96 g/mol, XLogP of 7.13, 7 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-(cyclobutylamino)-6-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]benzamide is sourced from PubChem (CID 68939980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).