N-[2-[3-chloro-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-5,6,8-trifluoroquinazolin-4-amine

C22H13ClF6N4O — CID 59223013

IUPACN-[2-[3-chloro-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-5,6,8-trifluoroquinazolin-4-amine
SMILESFc1cc(F)c2ncnc(NCCc3ccc(Oc4cc(C(F)(F)F)ccn4)c(Cl)c3)c2c1F
InChIInChI=1S/C22H13ClF6N4O/c23-13-7-11(1-2-16(13)34-17-8-12(4-6-30-17)22(27,28)29)3-5-31-21-18-19(26)14(24)9-15(25)20(18)32-10-33-21/h1-2,4,6-10H,3,5H2,(H,31,32,33)
InChIKeyWVDVIJAKNAQRBA-UHFFFAOYSA-N
MW498.81 g/mol
LogP6.56
Rot. Bonds6

About N-[2-[3-chloro-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-5,6,8-trifluoroquinazolin-4-amine

N-[2-[3-chloro-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-5,6,8-trifluoroquinazolin-4-amine (PubChem CID 59223013) has the molecular formula C22H13ClF6N4O and a molecular weight of 498.81 g/mol. Its IUPAC name is N-[2-[3-chloro-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-5,6,8-trifluoroquinazolin-4-amine.

Molecular Properties

Compound NameN-[2-[3-chloro-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-5,6,8-trifluoroquinazolin-4-amine
PubChem CID59223013
Molecular FormulaC22H13ClF6N4O
Molecular Weight498.81 g/mol
Exact Mass498.07
IUPAC NameN-[2-[3-chloro-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-5,6,8-trifluoroquinazolin-4-amine
SMILESFc1cc(F)c2ncnc(NCCc3ccc(Oc4cc(C(F)(F)F)ccn4)c(Cl)c3)c2c1F
InChIInChI=1S/C22H13ClF6N4O/c23-13-7-11(1-2-16(13)34-17-8-12(4-6-30-17)22(27,28)29)3-5-31-21-18-19(26)14(24)9-15(25)20(18)32-10-33-21/h1-2,4,6-10H,3,5H2,(H,31,32,33)
InChIKeyWVDVIJAKNAQRBA-UHFFFAOYSA-N
XLogP6.56
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.81
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-chloro-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-5,6,8-trifluoroquinazolin-4-amine?
The IUPAC name of N-[2-[3-chloro-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-5,6,8-trifluoroquinazolin-4-amine (CID 59223013) is N-[2-[3-chloro-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-5,6,8-trifluoroquinazolin-4-amine.
What is the SMILES notation for N-[2-[3-chloro-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-5,6,8-trifluoroquinazolin-4-amine?
The canonical SMILES for N-[2-[3-chloro-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-5,6,8-trifluoroquinazolin-4-amine is Fc1cc(F)c2ncnc(NCCc3ccc(Oc4cc(C(F)(F)F)ccn4)c(Cl)c3)c2c1F.
What is the InChIKey of N-[2-[3-chloro-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-5,6,8-trifluoroquinazolin-4-amine?
The InChIKey is WVDVIJAKNAQRBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClF6N4O/c23-13-7-11(1-2-16(13)34-17-8-12(4-6-30-17)22(27,28)29)3-5-31-21-18-19(26)14(24)9-15(25)20(18)32-10-33-21/h1-2,4,6-10H,3,5H2,(H,31,32,33).
What are the key properties of N-[2-[3-chloro-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-5,6,8-trifluoroquinazolin-4-amine?
N-[2-[3-chloro-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-5,6,8-trifluoroquinazolin-4-amine has a molecular weight of 498.81 g/mol, XLogP of 6.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-chloro-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-5,6,8-trifluoroquinazolin-4-amine is sourced from PubChem (CID 59223013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).