2-(2-phenyltriazol-4-yl)-N-(1-pyridin-4-ylazetidin-3-yl)acetamide;2,2,2-trifluoroacetic acid

C20H19F3N6O3 — CID 166363749

IUPAC2-(2-phenyltriazol-4-yl)-N-(1-pyridin-4-ylazetidin-3-yl)acetamide;2,2,2-trifluoroacetic acid
SMILESO=C(Cc1cnn(-c2ccccc2)n1)NC1CN(c2ccncc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H18N6O.C2HF3O2/c25-18(21-15-12-23(13-15)16-6-8-19-9-7-16)10-14-11-20-24(22-14)17-4-2-1-3-5-17;3-2(4,5)1(6)7/h1-9,11,15H,10,12-13H2,(H,21,25);(H,6,7)
InChIKeyUKRJDUKPKNCFPL-UHFFFAOYSA-N
MW448.41 g/mol
LogP1.84
Rot. Bonds5

About 2-(2-phenyltriazol-4-yl)-N-(1-pyridin-4-ylazetidin-3-yl)acetamide;2,2,2-trifluoroacetic acid

2-(2-phenyltriazol-4-yl)-N-(1-pyridin-4-ylazetidin-3-yl)acetamide;2,2,2-trifluoroacetic acid (PubChem CID 166363749) has the molecular formula C20H19F3N6O3 and a molecular weight of 448.41 g/mol. Its IUPAC name is 2-(2-phenyltriazol-4-yl)-N-(1-pyridin-4-ylazetidin-3-yl)acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(2-phenyltriazol-4-yl)-N-(1-pyridin-4-ylazetidin-3-yl)acetamide;2,2,2-trifluoroacetic acid
PubChem CID166363749
Molecular FormulaC20H19F3N6O3
Molecular Weight448.41 g/mol
Exact Mass448.15
IUPAC Name2-(2-phenyltriazol-4-yl)-N-(1-pyridin-4-ylazetidin-3-yl)acetamide;2,2,2-trifluoroacetic acid
SMILESO=C(Cc1cnn(-c2ccccc2)n1)NC1CN(c2ccncc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H18N6O.C2HF3O2/c25-18(21-15-12-23(13-15)16-6-8-19-9-7-16)10-14-11-20-24(22-14)17-4-2-1-3-5-17;3-2(4,5)1(6)7/h1-9,11,15H,10,12-13H2,(H,21,25);(H,6,7)
InChIKeyUKRJDUKPKNCFPL-UHFFFAOYSA-N
XLogP1.84
TPSA113.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.41
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2-phenyltriazol-4-yl)-N-(1-pyridin-4-ylazetidin-3-yl)acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(2-phenyltriazol-4-yl)-N-(1-pyridin-4-ylazetidin-3-yl)acetamide;2,2,2-trifluoroacetic acid (CID 166363749) is 2-(2-phenyltriazol-4-yl)-N-(1-pyridin-4-ylazetidin-3-yl)acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(2-phenyltriazol-4-yl)-N-(1-pyridin-4-ylazetidin-3-yl)acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(2-phenyltriazol-4-yl)-N-(1-pyridin-4-ylazetidin-3-yl)acetamide;2,2,2-trifluoroacetic acid is O=C(Cc1cnn(-c2ccccc2)n1)NC1CN(c2ccncc2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(2-phenyltriazol-4-yl)-N-(1-pyridin-4-ylazetidin-3-yl)acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is UKRJDUKPKNCFPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O.C2HF3O2/c25-18(21-15-12-23(13-15)16-6-8-19-9-7-16)10-14-11-20-24(22-14)17-4-2-1-3-5-17;3-2(4,5)1(6)7/h1-9,11,15H,10,12-13H2,(H,21,25);(H,6,7).
What are the key properties of 2-(2-phenyltriazol-4-yl)-N-(1-pyridin-4-ylazetidin-3-yl)acetamide;2,2,2-trifluoroacetic acid?
2-(2-phenyltriazol-4-yl)-N-(1-pyridin-4-ylazetidin-3-yl)acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 448.41 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenyltriazol-4-yl)-N-(1-pyridin-4-ylazetidin-3-yl)acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166363749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).