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

C21H22F3N5O3 — CID 166355268

IUPAC5-[1-[(2S)-2-aminopropyl]triazol-4-yl]-2-methyl-N-phenylbenzamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(-c2cn(C[C@H](C)N)nn2)cc1C(=O)Nc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H21N5O.C2HF3O2/c1-13-8-9-15(18-12-24(23-22-18)11-14(2)20)10-17(13)19(25)21-16-6-4-3-5-7-16;3-2(4,5)1(6)7/h3-10,12,14H,11,20H2,1-2H3,(H,21,25);(H,6,7)/t14-;/m0./s1
InChIKeyQNUAAIUJGWJBOQ-UQKRIMTDSA-N
MW449.43 g/mol
LogP3.49
Rot. Bonds5

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

5-[1-[(2S)-2-aminopropyl]triazol-4-yl]-2-methyl-N-phenylbenzamide;2,2,2-trifluoroacetic acid (PubChem CID 166355268) has the molecular formula C21H22F3N5O3 and a molecular weight of 449.43 g/mol. Its IUPAC name is 5-[1-[(2S)-2-aminopropyl]triazol-4-yl]-2-methyl-N-phenylbenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[1-[(2S)-2-aminopropyl]triazol-4-yl]-2-methyl-N-phenylbenzamide;2,2,2-trifluoroacetic acid
PubChem CID166355268
Molecular FormulaC21H22F3N5O3
Molecular Weight449.43 g/mol
Exact Mass449.17
IUPAC Name5-[1-[(2S)-2-aminopropyl]triazol-4-yl]-2-methyl-N-phenylbenzamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(-c2cn(C[C@H](C)N)nn2)cc1C(=O)Nc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H21N5O.C2HF3O2/c1-13-8-9-15(18-12-24(23-22-18)11-14(2)20)10-17(13)19(25)21-16-6-4-3-5-7-16;3-2(4,5)1(6)7/h3-10,12,14H,11,20H2,1-2H3,(H,21,25);(H,6,7)/t14-;/m0./s1
InChIKeyQNUAAIUJGWJBOQ-UQKRIMTDSA-N
XLogP3.49
TPSA123.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.43
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-[1-(3,3-difluoro-4-hydroxybutyl)triazol-4-yl]-2-methyl-N-phenylbenzamide
CID 166303990
5-[1-[(3,3-dimethylazetidin-2-yl)methyl]triazol-4-yl]-2-methyl-N-phenylbenzamide;2,2,2-trifluoroacetic acid
CID 166348550
5-[1-(4-aminocyclohexyl)triazol-4-yl]-2-methyl-N-phenylbenzamide;2,2,2-trifluoroacetic acid
CID 166296187
5-[1-[2-(ethylamino)-2-oxoethyl]triazol-4-yl]-2-methyl-N-phenylbenzamide
CID 167811893
5-[1-[[1-(aminomethyl)cyclopropyl]methyl]triazol-4-yl]-2-methyl-N-phenylbenzamide
CID 167960102
(2S)-2-[4-[4-methyl-3-(phenylcarbamoyl)phenyl]triazol-1-yl]propanoic acid
CID 166395575
2-methyl-5-[1-(3-oxabicyclo[3.1.0]hexan-6-ylmethyl)triazol-4-yl]-N-phenylbenzamide
CID 166310965
2-methyl-5-[1-[2-(1-methylpyrazol-4-yl)ethyl]triazol-4-yl]-N-phenylbenzamide
CID 166400332
2-methyl-N-phenyl-5-[1-(pyridazin-3-ylmethyl)triazol-4-yl]benzamide
CID 166400331
2-methyl-N-phenyl-5-[1-(2-piperidin-4-ylethyl)triazol-4-yl]benzamide
CID 166398596
5-[1-[(2S)-1-acetamidopropan-2-yl]triazol-4-yl]-2-methyl-N-phenylbenzamide
CID 167977083
5-[1-[2-(1,4-dioxan-2-yl)ethyl]triazol-4-yl]-2-methyl-N-phenylbenzamide
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Frequently Asked Questions

What is the IUPAC name of 5-[1-[(2S)-2-aminopropyl]triazol-4-yl]-2-methyl-N-phenylbenzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-[1-[(2S)-2-aminopropyl]triazol-4-yl]-2-methyl-N-phenylbenzamide;2,2,2-trifluoroacetic acid (CID 166355268) is 5-[1-[(2S)-2-aminopropyl]triazol-4-yl]-2-methyl-N-phenylbenzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-[1-[(2S)-2-aminopropyl]triazol-4-yl]-2-methyl-N-phenylbenzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[1-[(2S)-2-aminopropyl]triazol-4-yl]-2-methyl-N-phenylbenzamide;2,2,2-trifluoroacetic acid is Cc1ccc(-c2cn(C[C@H](C)N)nn2)cc1C(=O)Nc1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[1-[(2S)-2-aminopropyl]triazol-4-yl]-2-methyl-N-phenylbenzamide;2,2,2-trifluoroacetic acid?
The InChIKey is QNUAAIUJGWJBOQ-UQKRIMTDSA-N. The full InChI is InChI=1S/C19H21N5O.C2HF3O2/c1-13-8-9-15(18-12-24(23-22-18)11-14(2)20)10-17(13)19(25)21-16-6-4-3-5-7-16;3-2(4,5)1(6)7/h3-10,12,14H,11,20H2,1-2H3,(H,21,25);(H,6,7)/t14-;/m0./s1.
What are the key properties of 5-[1-[(2S)-2-aminopropyl]triazol-4-yl]-2-methyl-N-phenylbenzamide;2,2,2-trifluoroacetic acid?
5-[1-[(2S)-2-aminopropyl]triazol-4-yl]-2-methyl-N-phenylbenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 449.43 g/mol, XLogP of 3.49, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(2S)-2-aminopropyl]triazol-4-yl]-2-methyl-N-phenylbenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166355268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).