4-[[[4-[4-(trifluoromethyl)anilino]quinazolin-6-yl]amino]methyl]benzonitrile

C23H16F3N5 — CID 156755699

IUPAC4-[[[4-[4-(trifluoromethyl)anilino]quinazolin-6-yl]amino]methyl]benzonitrile
SMILESN#Cc1ccc(CNc2ccc3ncnc(Nc4ccc(C(F)(F)F)cc4)c3c2)cc1
InChIInChI=1S/C23H16F3N5/c24-23(25,26)17-5-7-18(8-6-17)31-22-20-11-19(9-10-21(20)29-14-30-22)28-13-16-3-1-15(12-27)2-4-16/h1-11,14,28H,13H2,(H,29,30,31)
InChIKeyGACDYSOEDUELDP-UHFFFAOYSA-N
MW419.41 g/mol
LogP5.88
Rot. Bonds5

About 4-[[[4-[4-(trifluoromethyl)anilino]quinazolin-6-yl]amino]methyl]benzonitrile

4-[[[4-[4-(trifluoromethyl)anilino]quinazolin-6-yl]amino]methyl]benzonitrile (PubChem CID 156755699) has the molecular formula C23H16F3N5 and a molecular weight of 419.41 g/mol. Its IUPAC name is 4-[[[4-[4-(trifluoromethyl)anilino]quinazolin-6-yl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[[4-[4-(trifluoromethyl)anilino]quinazolin-6-yl]amino]methyl]benzonitrile
PubChem CID156755699
Molecular FormulaC23H16F3N5
Molecular Weight419.41 g/mol
Exact Mass419.14
IUPAC Name4-[[[4-[4-(trifluoromethyl)anilino]quinazolin-6-yl]amino]methyl]benzonitrile
SMILESN#Cc1ccc(CNc2ccc3ncnc(Nc4ccc(C(F)(F)F)cc4)c3c2)cc1
InChIInChI=1S/C23H16F3N5/c24-23(25,26)17-5-7-18(8-6-17)31-22-20-11-19(9-10-21(20)29-14-30-22)28-13-16-3-1-15(12-27)2-4-16/h1-11,14,28H,13H2,(H,29,30,31)
InChIKeyGACDYSOEDUELDP-UHFFFAOYSA-N
XLogP5.88
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.41
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[[4-[4-(trifluoromethyl)anilino]quinazolin-6-yl]amino]methyl]benzonitrile?
The IUPAC name of 4-[[[4-[4-(trifluoromethyl)anilino]quinazolin-6-yl]amino]methyl]benzonitrile (CID 156755699) is 4-[[[4-[4-(trifluoromethyl)anilino]quinazolin-6-yl]amino]methyl]benzonitrile.
What is the SMILES notation for 4-[[[4-[4-(trifluoromethyl)anilino]quinazolin-6-yl]amino]methyl]benzonitrile?
The canonical SMILES for 4-[[[4-[4-(trifluoromethyl)anilino]quinazolin-6-yl]amino]methyl]benzonitrile is N#Cc1ccc(CNc2ccc3ncnc(Nc4ccc(C(F)(F)F)cc4)c3c2)cc1.
What is the InChIKey of 4-[[[4-[4-(trifluoromethyl)anilino]quinazolin-6-yl]amino]methyl]benzonitrile?
The InChIKey is GACDYSOEDUELDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3N5/c24-23(25,26)17-5-7-18(8-6-17)31-22-20-11-19(9-10-21(20)29-14-30-22)28-13-16-3-1-15(12-27)2-4-16/h1-11,14,28H,13H2,(H,29,30,31).
What are the key properties of 4-[[[4-[4-(trifluoromethyl)anilino]quinazolin-6-yl]amino]methyl]benzonitrile?
4-[[[4-[4-(trifluoromethyl)anilino]quinazolin-6-yl]amino]methyl]benzonitrile has a molecular weight of 419.41 g/mol, XLogP of 5.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-[4-(trifluoromethyl)anilino]quinazolin-6-yl]amino]methyl]benzonitrile is sourced from PubChem (CID 156755699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).