[1-[5-(3-chloro-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]azetidin-3-yl] morpholine-4-carboxylate

C23H20ClF3N6O3 — CID 71200365

IUPAC[1-[5-(3-chloro-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]azetidin-3-yl] morpholine-4-carboxylate
SMILESO=C(OC1CN(c2nnc(-c3ccc(C(F)(F)F)cc3)c(-c3ccncc3Cl)n2)C1)N1CCOCC1
InChIInChI=1S/C23H20ClF3N6O3/c24-18-11-28-6-5-17(18)20-19(14-1-3-15(4-2-14)23(25,26)27)30-31-21(29-20)33-12-16(13-33)36-22(34)32-7-9-35-10-8-32/h1-6,11,16H,7-10,12-13H2
InChIKeyJSRNDPHVQSHBPI-UHFFFAOYSA-N
MW520.90 g/mol
LogP3.93
Rot. Bonds4

About [1-[5-(3-chloro-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]azetidin-3-yl] morpholine-4-carboxylate

[1-[5-(3-chloro-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]azetidin-3-yl] morpholine-4-carboxylate (PubChem CID 71200365) has the molecular formula C23H20ClF3N6O3 and a molecular weight of 520.90 g/mol. Its IUPAC name is [1-[5-(3-chloro-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]azetidin-3-yl] morpholine-4-carboxylate.

Molecular Properties

Compound Name[1-[5-(3-chloro-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]azetidin-3-yl] morpholine-4-carboxylate
PubChem CID71200365
Molecular FormulaC23H20ClF3N6O3
Molecular Weight520.90 g/mol
Exact Mass520.12
IUPAC Name[1-[5-(3-chloro-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]azetidin-3-yl] morpholine-4-carboxylate
SMILESO=C(OC1CN(c2nnc(-c3ccc(C(F)(F)F)cc3)c(-c3ccncc3Cl)n2)C1)N1CCOCC1
InChIInChI=1S/C23H20ClF3N6O3/c24-18-11-28-6-5-17(18)20-19(14-1-3-15(4-2-14)23(25,26)27)30-31-21(29-20)33-12-16(13-33)36-22(34)32-7-9-35-10-8-32/h1-6,11,16H,7-10,12-13H2
InChIKeyJSRNDPHVQSHBPI-UHFFFAOYSA-N
XLogP3.93
TPSA93.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.90
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [1-[5-(3-chloro-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]azetidin-3-yl] morpholine-4-carboxylate?
The IUPAC name of [1-[5-(3-chloro-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]azetidin-3-yl] morpholine-4-carboxylate (CID 71200365) is [1-[5-(3-chloro-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]azetidin-3-yl] morpholine-4-carboxylate.
What is the SMILES notation for [1-[5-(3-chloro-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]azetidin-3-yl] morpholine-4-carboxylate?
The canonical SMILES for [1-[5-(3-chloro-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]azetidin-3-yl] morpholine-4-carboxylate is O=C(OC1CN(c2nnc(-c3ccc(C(F)(F)F)cc3)c(-c3ccncc3Cl)n2)C1)N1CCOCC1.
What is the InChIKey of [1-[5-(3-chloro-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]azetidin-3-yl] morpholine-4-carboxylate?
The InChIKey is JSRNDPHVQSHBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF3N6O3/c24-18-11-28-6-5-17(18)20-19(14-1-3-15(4-2-14)23(25,26)27)30-31-21(29-20)33-12-16(13-33)36-22(34)32-7-9-35-10-8-32/h1-6,11,16H,7-10,12-13H2.
What are the key properties of [1-[5-(3-chloro-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]azetidin-3-yl] morpholine-4-carboxylate?
[1-[5-(3-chloro-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]azetidin-3-yl] morpholine-4-carboxylate has a molecular weight of 520.90 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-(3-chloro-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]azetidin-3-yl] morpholine-4-carboxylate is sourced from PubChem (CID 71200365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).