N'-[8-chloro-2-[3-[3-fluoro-5-(trifluoromethyl)phenyl]phenyl]quinazolin-4-yl]-N-methylpropane-1,3-diamine

C25H21ClF4N4 — CID 121405620

IUPACN'-[8-chloro-2-[3-[3-fluoro-5-(trifluoromethyl)phenyl]phenyl]quinazolin-4-yl]-N-methylpropane-1,3-diamine
SMILESCNCCCNc1nc(-c2cccc(-c3cc(F)cc(C(F)(F)F)c3)c2)nc2c(Cl)cccc12
InChIInChI=1S/C25H21ClF4N4/c1-31-9-4-10-32-24-20-7-3-8-21(26)22(20)33-23(34-24)16-6-2-5-15(11-16)17-12-18(25(28,29)30)14-19(27)13-17/h2-3,5-8,11-14,31H,4,9-10H2,1H3,(H,32,33,34)
InChIKeyGQBBBJVJLWHQGN-UHFFFAOYSA-N
MW488.92 g/mol
LogP6.80
Rot. Bonds7

About N'-[8-chloro-2-[3-[3-fluoro-5-(trifluoromethyl)phenyl]phenyl]quinazolin-4-yl]-N-methylpropane-1,3-diamine

N'-[8-chloro-2-[3-[3-fluoro-5-(trifluoromethyl)phenyl]phenyl]quinazolin-4-yl]-N-methylpropane-1,3-diamine (PubChem CID 121405620) has the molecular formula C25H21ClF4N4 and a molecular weight of 488.92 g/mol. Its IUPAC name is N'-[8-chloro-2-[3-[3-fluoro-5-(trifluoromethyl)phenyl]phenyl]quinazolin-4-yl]-N-methylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[8-chloro-2-[3-[3-fluoro-5-(trifluoromethyl)phenyl]phenyl]quinazolin-4-yl]-N-methylpropane-1,3-diamine
PubChem CID121405620
Molecular FormulaC25H21ClF4N4
Molecular Weight488.92 g/mol
Exact Mass488.14
IUPAC NameN'-[8-chloro-2-[3-[3-fluoro-5-(trifluoromethyl)phenyl]phenyl]quinazolin-4-yl]-N-methylpropane-1,3-diamine
SMILESCNCCCNc1nc(-c2cccc(-c3cc(F)cc(C(F)(F)F)c3)c2)nc2c(Cl)cccc12
InChIInChI=1S/C25H21ClF4N4/c1-31-9-4-10-32-24-20-7-3-8-21(26)22(20)33-23(34-24)16-6-2-5-15(11-16)17-12-18(25(28,29)30)14-19(27)13-17/h2-3,5-8,11-14,31H,4,9-10H2,1H3,(H,32,33,34)
InChIKeyGQBBBJVJLWHQGN-UHFFFAOYSA-N
XLogP6.80
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.92
LogP ≤ 56.80
H-Bond Donors ≤ 52
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-5-(trifluoromethyl)phenyl]phenyl]quinazolin-4-yl]-N-methylpropane-1,3-diamine?
The IUPAC name of N'-[8-chloro-2-[3-[3-fluoro-5-(trifluoromethyl)phenyl]phenyl]quinazolin-4-yl]-N-methylpropane-1,3-diamine (CID 121405620) is N'-[8-chloro-2-[3-[3-fluoro-5-(trifluoromethyl)phenyl]phenyl]quinazolin-4-yl]-N-methylpropane-1,3-diamine.
What is the SMILES notation for N'-[8-chloro-2-[3-[3-fluoro-5-(trifluoromethyl)phenyl]phenyl]quinazolin-4-yl]-N-methylpropane-1,3-diamine?
The canonical SMILES for N'-[8-chloro-2-[3-[3-fluoro-5-(trifluoromethyl)phenyl]phenyl]quinazolin-4-yl]-N-methylpropane-1,3-diamine is CNCCCNc1nc(-c2cccc(-c3cc(F)cc(C(F)(F)F)c3)c2)nc2c(Cl)cccc12.
What is the InChIKey of N'-[8-chloro-2-[3-[3-fluoro-5-(trifluoromethyl)phenyl]phenyl]quinazolin-4-yl]-N-methylpropane-1,3-diamine?
The InChIKey is GQBBBJVJLWHQGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF4N4/c1-31-9-4-10-32-24-20-7-3-8-21(26)22(20)33-23(34-24)16-6-2-5-15(11-16)17-12-18(25(28,29)30)14-19(27)13-17/h2-3,5-8,11-14,31H,4,9-10H2,1H3,(H,32,33,34).
What are the key properties of N'-[8-chloro-2-[3-[3-fluoro-5-(trifluoromethyl)phenyl]phenyl]quinazolin-4-yl]-N-methylpropane-1,3-diamine?
N'-[8-chloro-2-[3-[3-fluoro-5-(trifluoromethyl)phenyl]phenyl]quinazolin-4-yl]-N-methylpropane-1,3-diamine has a molecular weight of 488.92 g/mol, XLogP of 6.80, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[8-chloro-2-[3-[3-fluoro-5-(trifluoromethyl)phenyl]phenyl]quinazolin-4-yl]-N-methylpropane-1,3-diamine is sourced from PubChem (CID 121405620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).