N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-6-[3-(diethylamino)propoxy]quinazolin-4-amine

C28H28ClF3N4O2 — CID 162660638

IUPACN-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-6-[3-(diethylamino)propoxy]quinazolin-4-amine
SMILESCCN(CC)CCCOc1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c2c1
InChIInChI=1S/C28H28ClF3N4O2/c1-3-36(4-2)13-6-14-37-21-10-11-25-23(17-21)27(34-18-33-25)35-20-9-12-26(24(29)16-20)38-22-8-5-7-19(15-22)28(30,31)32/h5,7-12,15-18H,3-4,6,13-14H2,1-2H3,(H,33,34,35)
InChIKeyVKKQATZZPMBWKN-UHFFFAOYSA-N
MW545.01 g/mol
LogP7.95
Rot. Bonds11

About N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-6-[3-(diethylamino)propoxy]quinazolin-4-amine

N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-6-[3-(diethylamino)propoxy]quinazolin-4-amine (PubChem CID 162660638) has the molecular formula C28H28ClF3N4O2 and a molecular weight of 545.01 g/mol. Its IUPAC name is N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-6-[3-(diethylamino)propoxy]quinazolin-4-amine.

Molecular Properties

Compound NameN-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-6-[3-(diethylamino)propoxy]quinazolin-4-amine
PubChem CID162660638
Molecular FormulaC28H28ClF3N4O2
Molecular Weight545.01 g/mol
Exact Mass544.19
IUPAC NameN-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-6-[3-(diethylamino)propoxy]quinazolin-4-amine
SMILESCCN(CC)CCCOc1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c2c1
InChIInChI=1S/C28H28ClF3N4O2/c1-3-36(4-2)13-6-14-37-21-10-11-25-23(17-21)27(34-18-33-25)35-20-9-12-26(24(29)16-20)38-22-8-5-7-19(15-22)28(30,31)32/h5,7-12,15-18H,3-4,6,13-14H2,1-2H3,(H,33,34,35)
InChIKeyVKKQATZZPMBWKN-UHFFFAOYSA-N
XLogP7.95
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.01
LogP ≤ 57.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-6-[3-(diethylamino)propoxy]quinazolin-4-amine?
The IUPAC name of N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-6-[3-(diethylamino)propoxy]quinazolin-4-amine (CID 162660638) is N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-6-[3-(diethylamino)propoxy]quinazolin-4-amine.
What is the SMILES notation for N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-6-[3-(diethylamino)propoxy]quinazolin-4-amine?
The canonical SMILES for N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-6-[3-(diethylamino)propoxy]quinazolin-4-amine is CCN(CC)CCCOc1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c2c1.
What is the InChIKey of N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-6-[3-(diethylamino)propoxy]quinazolin-4-amine?
The InChIKey is VKKQATZZPMBWKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClF3N4O2/c1-3-36(4-2)13-6-14-37-21-10-11-25-23(17-21)27(34-18-33-25)35-20-9-12-26(24(29)16-20)38-22-8-5-7-19(15-22)28(30,31)32/h5,7-12,15-18H,3-4,6,13-14H2,1-2H3,(H,33,34,35).
What are the key properties of N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-6-[3-(diethylamino)propoxy]quinazolin-4-amine?
N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-6-[3-(diethylamino)propoxy]quinazolin-4-amine has a molecular weight of 545.01 g/mol, XLogP of 7.95, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-6-[3-(diethylamino)propoxy]quinazolin-4-amine is sourced from PubChem (CID 162660638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).