(3R)-4-(5-fluoroquinazolin-4-yl)-3-[1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]morpholine

C16H14F4N6O — CID 124882303

IUPAC(3R)-4-(5-fluoroquinazolin-4-yl)-3-[1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]morpholine
SMILESFc1cccc2ncnc(N3CCOC[C@H]3c3ncn(CC(F)(F)F)n3)c12
InChIInChI=1S/C16H14F4N6O/c17-10-2-1-3-11-13(10)15(22-8-21-11)26-4-5-27-6-12(26)14-23-9-25(24-14)7-16(18,19)20/h1-3,8-9,12H,4-7H2/t12-/m0/s1
InChIKeyRJPWJOFFGNDUOE-LBPRGKRZSA-N
MW382.32 g/mol
LogP2.50
Rot. Bonds3

About (3R)-4-(5-fluoroquinazolin-4-yl)-3-[1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]morpholine

(3R)-4-(5-fluoroquinazolin-4-yl)-3-[1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]morpholine (PubChem CID 124882303) has the molecular formula C16H14F4N6O and a molecular weight of 382.32 g/mol. Its IUPAC name is (3R)-4-(5-fluoroquinazolin-4-yl)-3-[1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]morpholine.

Molecular Properties

Compound Name(3R)-4-(5-fluoroquinazolin-4-yl)-3-[1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]morpholine
PubChem CID124882303
Molecular FormulaC16H14F4N6O
Molecular Weight382.32 g/mol
Exact Mass382.12
IUPAC Name(3R)-4-(5-fluoroquinazolin-4-yl)-3-[1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]morpholine
SMILESFc1cccc2ncnc(N3CCOC[C@H]3c3ncn(CC(F)(F)F)n3)c12
InChIInChI=1S/C16H14F4N6O/c17-10-2-1-3-11-13(10)15(22-8-21-11)26-4-5-27-6-12(26)14-23-9-25(24-14)7-16(18,19)20/h1-3,8-9,12H,4-7H2/t12-/m0/s1
InChIKeyRJPWJOFFGNDUOE-LBPRGKRZSA-N
XLogP2.50
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.32
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-(5-fluoroquinazolin-4-yl)-3-[1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]morpholine?
The IUPAC name of (3R)-4-(5-fluoroquinazolin-4-yl)-3-[1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]morpholine (CID 124882303) is (3R)-4-(5-fluoroquinazolin-4-yl)-3-[1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]morpholine.
What is the SMILES notation for (3R)-4-(5-fluoroquinazolin-4-yl)-3-[1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]morpholine?
The canonical SMILES for (3R)-4-(5-fluoroquinazolin-4-yl)-3-[1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]morpholine is Fc1cccc2ncnc(N3CCOC[C@H]3c3ncn(CC(F)(F)F)n3)c12.
What is the InChIKey of (3R)-4-(5-fluoroquinazolin-4-yl)-3-[1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]morpholine?
The InChIKey is RJPWJOFFGNDUOE-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H14F4N6O/c17-10-2-1-3-11-13(10)15(22-8-21-11)26-4-5-27-6-12(26)14-23-9-25(24-14)7-16(18,19)20/h1-3,8-9,12H,4-7H2/t12-/m0/s1.
What are the key properties of (3R)-4-(5-fluoroquinazolin-4-yl)-3-[1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]morpholine?
(3R)-4-(5-fluoroquinazolin-4-yl)-3-[1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]morpholine has a molecular weight of 382.32 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-(5-fluoroquinazolin-4-yl)-3-[1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]morpholine is sourced from PubChem (CID 124882303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).