5-[1-[(3,3-dimethylazetidin-2-yl)methyl]triazol-4-yl]-2-methyl-N-phenylbenzamide;2,2,2-trifluoroacetic acid

C24H26F3N5O3 — CID 166348550

IUPAC5-[1-[(3,3-dimethylazetidin-2-yl)methyl]triazol-4-yl]-2-methyl-N-phenylbenzamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(-c2cn(CC3NCC3(C)C)nn2)cc1C(=O)Nc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H25N5O.C2HF3O2/c1-15-9-10-16(11-18(15)21(28)24-17-7-5-4-6-8-17)19-12-27(26-25-19)13-20-22(2,3)14-23-20;3-2(4,5)1(6)7/h4-12,20,23H,13-14H2,1-3H3,(H,24,28);(H,6,7)
InChIKeyWXHLZXGITUHUND-UHFFFAOYSA-N
MW489.50 g/mol
LogP4.14
Rot. Bonds5

About 5-[1-[(3,3-dimethylazetidin-2-yl)methyl]triazol-4-yl]-2-methyl-N-phenylbenzamide;2,2,2-trifluoroacetic acid

5-[1-[(3,3-dimethylazetidin-2-yl)methyl]triazol-4-yl]-2-methyl-N-phenylbenzamide;2,2,2-trifluoroacetic acid (PubChem CID 166348550) has the molecular formula C24H26F3N5O3 and a molecular weight of 489.50 g/mol. Its IUPAC name is 5-[1-[(3,3-dimethylazetidin-2-yl)methyl]triazol-4-yl]-2-methyl-N-phenylbenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[1-[(3,3-dimethylazetidin-2-yl)methyl]triazol-4-yl]-2-methyl-N-phenylbenzamide;2,2,2-trifluoroacetic acid
PubChem CID166348550
Molecular FormulaC24H26F3N5O3
Molecular Weight489.50 g/mol
Exact Mass489.20
IUPAC Name5-[1-[(3,3-dimethylazetidin-2-yl)methyl]triazol-4-yl]-2-methyl-N-phenylbenzamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(-c2cn(CC3NCC3(C)C)nn2)cc1C(=O)Nc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H25N5O.C2HF3O2/c1-15-9-10-16(11-18(15)21(28)24-17-7-5-4-6-8-17)19-12-27(26-25-19)13-20-22(2,3)14-23-20;3-2(4,5)1(6)7/h4-12,20,23H,13-14H2,1-3H3,(H,24,28);(H,6,7)
InChIKeyWXHLZXGITUHUND-UHFFFAOYSA-N
XLogP4.14
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.50
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[(3,3-dimethylazetidin-2-yl)methyl]triazol-4-yl]-2-methyl-N-phenylbenzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-[1-[(3,3-dimethylazetidin-2-yl)methyl]triazol-4-yl]-2-methyl-N-phenylbenzamide;2,2,2-trifluoroacetic acid (CID 166348550) is 5-[1-[(3,3-dimethylazetidin-2-yl)methyl]triazol-4-yl]-2-methyl-N-phenylbenzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-[1-[(3,3-dimethylazetidin-2-yl)methyl]triazol-4-yl]-2-methyl-N-phenylbenzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[1-[(3,3-dimethylazetidin-2-yl)methyl]triazol-4-yl]-2-methyl-N-phenylbenzamide;2,2,2-trifluoroacetic acid is Cc1ccc(-c2cn(CC3NCC3(C)C)nn2)cc1C(=O)Nc1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[1-[(3,3-dimethylazetidin-2-yl)methyl]triazol-4-yl]-2-methyl-N-phenylbenzamide;2,2,2-trifluoroacetic acid?
The InChIKey is WXHLZXGITUHUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O.C2HF3O2/c1-15-9-10-16(11-18(15)21(28)24-17-7-5-4-6-8-17)19-12-27(26-25-19)13-20-22(2,3)14-23-20;3-2(4,5)1(6)7/h4-12,20,23H,13-14H2,1-3H3,(H,24,28);(H,6,7).
What are the key properties of 5-[1-[(3,3-dimethylazetidin-2-yl)methyl]triazol-4-yl]-2-methyl-N-phenylbenzamide;2,2,2-trifluoroacetic acid?
5-[1-[(3,3-dimethylazetidin-2-yl)methyl]triazol-4-yl]-2-methyl-N-phenylbenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 489.50 g/mol, XLogP of 4.14, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(3,3-dimethylazetidin-2-yl)methyl]triazol-4-yl]-2-methyl-N-phenylbenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166348550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).