2-(azetidin-3-yl)-5-methyl-N-[(2-phenyltriazol-4-yl)methyl]-1,3-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid

C19H19F3N6O4 — CID 167944945

IUPAC2-(azetidin-3-yl)-5-methyl-N-[(2-phenyltriazol-4-yl)methyl]-1,3-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1oc(C2CNC2)nc1C(=O)NCc1cnn(-c2ccccc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H18N6O2.C2HF3O2/c1-11-15(21-17(25-11)12-7-18-8-12)16(24)19-9-13-10-20-23(22-13)14-5-3-2-4-6-14;3-2(4,5)1(6)7/h2-6,10,12,18H,7-9H2,1H3,(H,19,24);(H,6,7)
InChIKeyBAQYIWWCJMBYPF-UHFFFAOYSA-N
MW452.39 g/mol
LogP1.81
Rot. Bonds5

About 2-(azetidin-3-yl)-5-methyl-N-[(2-phenyltriazol-4-yl)methyl]-1,3-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid

2-(azetidin-3-yl)-5-methyl-N-[(2-phenyltriazol-4-yl)methyl]-1,3-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 167944945) has the molecular formula C19H19F3N6O4 and a molecular weight of 452.39 g/mol. Its IUPAC name is 2-(azetidin-3-yl)-5-methyl-N-[(2-phenyltriazol-4-yl)methyl]-1,3-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(azetidin-3-yl)-5-methyl-N-[(2-phenyltriazol-4-yl)methyl]-1,3-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID167944945
Molecular FormulaC19H19F3N6O4
Molecular Weight452.39 g/mol
Exact Mass452.14
IUPAC Name2-(azetidin-3-yl)-5-methyl-N-[(2-phenyltriazol-4-yl)methyl]-1,3-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1oc(C2CNC2)nc1C(=O)NCc1cnn(-c2ccccc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H18N6O2.C2HF3O2/c1-11-15(21-17(25-11)12-7-18-8-12)16(24)19-9-13-10-20-23(22-13)14-5-3-2-4-6-14;3-2(4,5)1(6)7/h2-6,10,12,18H,7-9H2,1H3,(H,19,24);(H,6,7)
InChIKeyBAQYIWWCJMBYPF-UHFFFAOYSA-N
XLogP1.81
TPSA135.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.39
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

4-[(2-phenyltriazol-4-yl)methylcarbamoyl]benzoic acid
CID 167931495
2-chloro-N-[(2-phenyltriazol-4-yl)methyl]acetamide
CID 39871069
2-(2-phenyltriazol-4-yl)-N-(1-pyridin-4-ylazetidin-3-yl)acetamide;2,2,2-trifluoroacetic acid
CID 166363749
2-cyclobutyl-5-methyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]-1,3-oxazole-4-carboxamide
CID 53195349
2-[(2-phenyltriazol-4-yl)methylamino]propanoic acid
CID 54959625
N-[(2-phenyltriazol-4-yl)methyl]ethanamine;hydrochloride
CID 71758233
2-[1-cyclopropylethyl(methyl)amino]-N-[(2-phenyltriazol-4-yl)methyl]acetamide
CID 75461531
N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-phenyltriazole-4-carboxamide
CID 121122688
3-benzyl-N-[(2-phenyltriazol-4-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 45229854
2-fluoro-3-methyl-N-[2-(2-phenyltriazol-4-yl)ethyl]benzamide
CID 146152227
2-(azetidin-3-yl)-5-methyl-4-phenyl-1,3-oxazole
CID 105467712
3,3-dimethyl-N-[(2-phenyltriazol-4-yl)methyl]butan-1-amine
CID 115600357

Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-3-yl)-5-methyl-N-[(2-phenyltriazol-4-yl)methyl]-1,3-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(azetidin-3-yl)-5-methyl-N-[(2-phenyltriazol-4-yl)methyl]-1,3-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid (CID 167944945) is 2-(azetidin-3-yl)-5-methyl-N-[(2-phenyltriazol-4-yl)methyl]-1,3-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(azetidin-3-yl)-5-methyl-N-[(2-phenyltriazol-4-yl)methyl]-1,3-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(azetidin-3-yl)-5-methyl-N-[(2-phenyltriazol-4-yl)methyl]-1,3-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid is Cc1oc(C2CNC2)nc1C(=O)NCc1cnn(-c2ccccc2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(azetidin-3-yl)-5-methyl-N-[(2-phenyltriazol-4-yl)methyl]-1,3-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is BAQYIWWCJMBYPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O2.C2HF3O2/c1-11-15(21-17(25-11)12-7-18-8-12)16(24)19-9-13-10-20-23(22-13)14-5-3-2-4-6-14;3-2(4,5)1(6)7/h2-6,10,12,18H,7-9H2,1H3,(H,19,24);(H,6,7).
What are the key properties of 2-(azetidin-3-yl)-5-methyl-N-[(2-phenyltriazol-4-yl)methyl]-1,3-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid?
2-(azetidin-3-yl)-5-methyl-N-[(2-phenyltriazol-4-yl)methyl]-1,3-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 452.39 g/mol, XLogP of 1.81, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azetidin-3-yl)-5-methyl-N-[(2-phenyltriazol-4-yl)methyl]-1,3-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167944945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).