N-[8-chloro-2-[3-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine

C26H23ClF4N4 — CID 121402807

IUPACN-[8-chloro-2-[3-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNc1nc(-c2cccc(-c3ccc(C(F)(F)F)c(F)c3)c2)nc2c(Cl)cccc12
InChIInChI=1S/C26H23ClF4N4/c1-35(2)13-5-12-32-25-19-8-4-9-21(27)23(19)33-24(34-25)18-7-3-6-16(14-18)17-10-11-20(22(28)15-17)26(29,30)31/h3-4,6-11,14-15H,5,12-13H2,1-2H3,(H,32,33,34)
InChIKeyVGMCQUZVZYUSPD-UHFFFAOYSA-N
MW502.94 g/mol
LogP7.14
Rot. Bonds7

About N-[8-chloro-2-[3-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine

N-[8-chloro-2-[3-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine (PubChem CID 121402807) has the molecular formula C26H23ClF4N4 and a molecular weight of 502.94 g/mol. Its IUPAC name is N-[8-chloro-2-[3-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[8-chloro-2-[3-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
PubChem CID121402807
Molecular FormulaC26H23ClF4N4
Molecular Weight502.94 g/mol
Exact Mass502.15
IUPAC NameN-[8-chloro-2-[3-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNc1nc(-c2cccc(-c3ccc(C(F)(F)F)c(F)c3)c2)nc2c(Cl)cccc12
InChIInChI=1S/C26H23ClF4N4/c1-35(2)13-5-12-32-25-19-8-4-9-21(27)23(19)33-24(34-25)18-7-3-6-16(14-18)17-10-11-20(22(28)15-17)26(29,30)31/h3-4,6-11,14-15H,5,12-13H2,1-2H3,(H,32,33,34)
InChIKeyVGMCQUZVZYUSPD-UHFFFAOYSA-N
XLogP7.14
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.94
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[8-chloro-2-[3-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-[8-chloro-2-[3-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine (CID 121402807) is N-[8-chloro-2-[3-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-[8-chloro-2-[3-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-[8-chloro-2-[3-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine is CN(C)CCCNc1nc(-c2cccc(-c3ccc(C(F)(F)F)c(F)c3)c2)nc2c(Cl)cccc12.
What is the InChIKey of N-[8-chloro-2-[3-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is VGMCQUZVZYUSPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClF4N4/c1-35(2)13-5-12-32-25-19-8-4-9-21(27)23(19)33-24(34-25)18-7-3-6-16(14-18)17-10-11-20(22(28)15-17)26(29,30)31/h3-4,6-11,14-15H,5,12-13H2,1-2H3,(H,32,33,34).
What are the key properties of N-[8-chloro-2-[3-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
N-[8-chloro-2-[3-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 502.94 g/mol, XLogP of 7.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-chloro-2-[3-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 121402807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).