3-(5-methyl-1,3-dioxoisoindol-2-yl)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]propanamide

C21H16F3N5O3 — CID 30442229

IUPAC3-(5-methyl-1,3-dioxoisoindol-2-yl)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]propanamide
SMILESCc1ccc2c(c1)C(=O)N(CCC(=O)Nc1cc(C(F)(F)F)ccc1-n1cncn1)C2=O
InChIInChI=1S/C21H16F3N5O3/c1-12-2-4-14-15(8-12)20(32)28(19(14)31)7-6-18(30)27-16-9-13(21(22,23)24)3-5-17(16)29-11-25-10-26-29/h2-5,8-11H,6-7H2,1H3,(H,27,30)
InChIKeyIJTWRCSGFGTYJK-UHFFFAOYSA-N
MW443.39 g/mol
LogP3.22
Rot. Bonds5

About 3-(5-methyl-1,3-dioxoisoindol-2-yl)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]propanamide

3-(5-methyl-1,3-dioxoisoindol-2-yl)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]propanamide (PubChem CID 30442229) has the molecular formula C21H16F3N5O3 and a molecular weight of 443.39 g/mol. Its IUPAC name is 3-(5-methyl-1,3-dioxoisoindol-2-yl)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name3-(5-methyl-1,3-dioxoisoindol-2-yl)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]propanamide
PubChem CID30442229
Molecular FormulaC21H16F3N5O3
Molecular Weight443.39 g/mol
Exact Mass443.12
IUPAC Name3-(5-methyl-1,3-dioxoisoindol-2-yl)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]propanamide
SMILESCc1ccc2c(c1)C(=O)N(CCC(=O)Nc1cc(C(F)(F)F)ccc1-n1cncn1)C2=O
InChIInChI=1S/C21H16F3N5O3/c1-12-2-4-14-15(8-12)20(32)28(19(14)31)7-6-18(30)27-16-9-13(21(22,23)24)3-5-17(16)29-11-25-10-26-29/h2-5,8-11H,6-7H2,1H3,(H,27,30)
InChIKeyIJTWRCSGFGTYJK-UHFFFAOYSA-N
XLogP3.22
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.39
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]propanamide
CID 27722158
N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide
CID 30444667
2-(3-methoxypropyl)-1,3-dioxo-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]isoindole-5-carboxamide
CID 31527602
N-methyl-2-[[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]amino]acetamide
CID 8772270
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 8794641
2-(2-chloro-5-methylphenoxy)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 8934525
2-[(2,4-dimethylphenyl)methyl-methylamino]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 9045876
2-[cyclopropyl-[(4-methylphenyl)methyl]amino]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 34967526
2-(azocan-1-yl)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 8583671
2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 27160087
2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 42114984
2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 34673257

Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-1,3-dioxoisoindol-2-yl)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of 3-(5-methyl-1,3-dioxoisoindol-2-yl)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]propanamide (CID 30442229) is 3-(5-methyl-1,3-dioxoisoindol-2-yl)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for 3-(5-methyl-1,3-dioxoisoindol-2-yl)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for 3-(5-methyl-1,3-dioxoisoindol-2-yl)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]propanamide is Cc1ccc2c(c1)C(=O)N(CCC(=O)Nc1cc(C(F)(F)F)ccc1-n1cncn1)C2=O.
What is the InChIKey of 3-(5-methyl-1,3-dioxoisoindol-2-yl)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]propanamide?
The InChIKey is IJTWRCSGFGTYJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5O3/c1-12-2-4-14-15(8-12)20(32)28(19(14)31)7-6-18(30)27-16-9-13(21(22,23)24)3-5-17(16)29-11-25-10-26-29/h2-5,8-11H,6-7H2,1H3,(H,27,30).
What are the key properties of 3-(5-methyl-1,3-dioxoisoindol-2-yl)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]propanamide?
3-(5-methyl-1,3-dioxoisoindol-2-yl)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]propanamide has a molecular weight of 443.39 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-1,3-dioxoisoindol-2-yl)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 30442229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).