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

C22H15ClF4N4O — CID 90856908

IUPACN-[2-[3-chloro-4-[[4-(fluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-5,6,8-trifluoroquinazolin-4-amine
SMILESFCc1ccnc(Oc2ccc(CCNc3ncnc4c(F)cc(F)c(F)c34)cc2Cl)c1
InChIInChI=1S/C22H15ClF4N4O/c23-14-7-12(1-2-17(14)32-18-8-13(10-24)4-5-28-18)3-6-29-22-19-20(27)15(25)9-16(26)21(19)30-11-31-22/h1-2,4-5,7-9,11H,3,6,10H2,(H,29,30,31)
InChIKeyOGHMPCCKDXFJBT-UHFFFAOYSA-N
MW462.83 g/mol
LogP6.01
Rot. Bonds7

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

N-[2-[3-chloro-4-[[4-(fluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-5,6,8-trifluoroquinazolin-4-amine (PubChem CID 90856908) has the molecular formula C22H15ClF4N4O and a molecular weight of 462.83 g/mol. Its IUPAC name is N-[2-[3-chloro-4-[[4-(fluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-5,6,8-trifluoroquinazolin-4-amine.

Molecular Properties

Compound NameN-[2-[3-chloro-4-[[4-(fluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-5,6,8-trifluoroquinazolin-4-amine
PubChem CID90856908
Molecular FormulaC22H15ClF4N4O
Molecular Weight462.83 g/mol
Exact Mass462.09
IUPAC NameN-[2-[3-chloro-4-[[4-(fluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-5,6,8-trifluoroquinazolin-4-amine
SMILESFCc1ccnc(Oc2ccc(CCNc3ncnc4c(F)cc(F)c(F)c34)cc2Cl)c1
InChIInChI=1S/C22H15ClF4N4O/c23-14-7-12(1-2-17(14)32-18-8-13(10-24)4-5-28-18)3-6-29-22-19-20(27)15(25)9-16(26)21(19)30-11-31-22/h1-2,4-5,7-9,11H,3,6,10H2,(H,29,30,31)
InChIKeyOGHMPCCKDXFJBT-UHFFFAOYSA-N
XLogP6.01
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.83
LogP ≤ 56.01
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-(fluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-5,6,8-trifluoroquinazolin-4-amine?
The IUPAC name of N-[2-[3-chloro-4-[[4-(fluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-5,6,8-trifluoroquinazolin-4-amine (CID 90856908) is N-[2-[3-chloro-4-[[4-(fluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-5,6,8-trifluoroquinazolin-4-amine.
What is the SMILES notation for N-[2-[3-chloro-4-[[4-(fluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-5,6,8-trifluoroquinazolin-4-amine?
The canonical SMILES for N-[2-[3-chloro-4-[[4-(fluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-5,6,8-trifluoroquinazolin-4-amine is FCc1ccnc(Oc2ccc(CCNc3ncnc4c(F)cc(F)c(F)c34)cc2Cl)c1.
What is the InChIKey of N-[2-[3-chloro-4-[[4-(fluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-5,6,8-trifluoroquinazolin-4-amine?
The InChIKey is OGHMPCCKDXFJBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF4N4O/c23-14-7-12(1-2-17(14)32-18-8-13(10-24)4-5-28-18)3-6-29-22-19-20(27)15(25)9-16(26)21(19)30-11-31-22/h1-2,4-5,7-9,11H,3,6,10H2,(H,29,30,31).
What are the key properties of N-[2-[3-chloro-4-[[4-(fluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-5,6,8-trifluoroquinazolin-4-amine?
N-[2-[3-chloro-4-[[4-(fluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-5,6,8-trifluoroquinazolin-4-amine has a molecular weight of 462.83 g/mol, XLogP of 6.01, 7 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-(fluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-5,6,8-trifluoroquinazolin-4-amine is sourced from PubChem (CID 90856908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).