(2-methoxyquinolin-4-yl)-[3-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]azetidin-1-yl]methanone

C23H18F3N5O2 — CID 167778768

IUPAC(2-methoxyquinolin-4-yl)-[3-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]azetidin-1-yl]methanone
SMILESCOc1cc(C(=O)N2CC(c3cn(-c4ccc(C(F)(F)F)cc4)nn3)C2)c2ccccc2n1
InChIInChI=1S/C23H18F3N5O2/c1-33-21-10-18(17-4-2-3-5-19(17)27-21)22(32)30-11-14(12-30)20-13-31(29-28-20)16-8-6-15(7-9-16)23(24,25)26/h2-10,13-14H,11-12H2,1H3
InChIKeyYUYXHJVGHMWOMR-UHFFFAOYSA-N
MW453.42 g/mol
LogP4.08
Rot. Bonds4

About (2-methoxyquinolin-4-yl)-[3-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]azetidin-1-yl]methanone

(2-methoxyquinolin-4-yl)-[3-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]azetidin-1-yl]methanone (PubChem CID 167778768) has the molecular formula C23H18F3N5O2 and a molecular weight of 453.42 g/mol. Its IUPAC name is (2-methoxyquinolin-4-yl)-[3-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]azetidin-1-yl]methanone.

Molecular Properties

Compound Name(2-methoxyquinolin-4-yl)-[3-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]azetidin-1-yl]methanone
PubChem CID167778768
Molecular FormulaC23H18F3N5O2
Molecular Weight453.42 g/mol
Exact Mass453.14
IUPAC Name(2-methoxyquinolin-4-yl)-[3-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]azetidin-1-yl]methanone
SMILESCOc1cc(C(=O)N2CC(c3cn(-c4ccc(C(F)(F)F)cc4)nn3)C2)c2ccccc2n1
InChIInChI=1S/C23H18F3N5O2/c1-33-21-10-18(17-4-2-3-5-19(17)27-21)22(32)30-11-14(12-30)20-13-31(29-28-20)16-8-6-15(7-9-16)23(24,25)26/h2-10,13-14H,11-12H2,1H3
InChIKeyYUYXHJVGHMWOMR-UHFFFAOYSA-N
XLogP4.08
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.42
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-methoxyquinolin-4-yl)-[3-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]azetidin-1-yl]methanone?
The IUPAC name of (2-methoxyquinolin-4-yl)-[3-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]azetidin-1-yl]methanone (CID 167778768) is (2-methoxyquinolin-4-yl)-[3-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]azetidin-1-yl]methanone.
What is the SMILES notation for (2-methoxyquinolin-4-yl)-[3-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]azetidin-1-yl]methanone?
The canonical SMILES for (2-methoxyquinolin-4-yl)-[3-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]azetidin-1-yl]methanone is COc1cc(C(=O)N2CC(c3cn(-c4ccc(C(F)(F)F)cc4)nn3)C2)c2ccccc2n1.
What is the InChIKey of (2-methoxyquinolin-4-yl)-[3-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]azetidin-1-yl]methanone?
The InChIKey is YUYXHJVGHMWOMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N5O2/c1-33-21-10-18(17-4-2-3-5-19(17)27-21)22(32)30-11-14(12-30)20-13-31(29-28-20)16-8-6-15(7-9-16)23(24,25)26/h2-10,13-14H,11-12H2,1H3.
What are the key properties of (2-methoxyquinolin-4-yl)-[3-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]azetidin-1-yl]methanone?
(2-methoxyquinolin-4-yl)-[3-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]azetidin-1-yl]methanone has a molecular weight of 453.42 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxyquinolin-4-yl)-[3-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]azetidin-1-yl]methanone is sourced from PubChem (CID 167778768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).