2-(3-methoxypropyl)-1,3-dioxo-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]isoindole-5-carboxamide

C22H18F3N5O4 — CID 31527602

IUPAC2-(3-methoxypropyl)-1,3-dioxo-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]isoindole-5-carboxamide
SMILESCOCCCN1C(=O)c2ccc(C(=O)Nc3cc(C(F)(F)F)ccc3-n3cncn3)cc2C1=O
InChIInChI=1S/C22H18F3N5O4/c1-34-8-2-7-29-20(32)15-5-3-13(9-16(15)21(29)33)19(31)28-17-10-14(22(23,24)25)4-6-18(17)30-12-26-11-27-30/h3-6,9-12H,2,7-8H2,1H3,(H,28,31)
InChIKeyDCFYSQWCUWSWHL-UHFFFAOYSA-N
MW473.41 g/mol
LogP3.17
Rot. Bonds7

About 2-(3-methoxypropyl)-1,3-dioxo-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]isoindole-5-carboxamide

2-(3-methoxypropyl)-1,3-dioxo-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]isoindole-5-carboxamide (PubChem CID 31527602) has the molecular formula C22H18F3N5O4 and a molecular weight of 473.41 g/mol. Its IUPAC name is 2-(3-methoxypropyl)-1,3-dioxo-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]isoindole-5-carboxamide.

Molecular Properties

Compound Name2-(3-methoxypropyl)-1,3-dioxo-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]isoindole-5-carboxamide
PubChem CID31527602
Molecular FormulaC22H18F3N5O4
Molecular Weight473.41 g/mol
Exact Mass473.13
IUPAC Name2-(3-methoxypropyl)-1,3-dioxo-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]isoindole-5-carboxamide
SMILESCOCCCN1C(=O)c2ccc(C(=O)Nc3cc(C(F)(F)F)ccc3-n3cncn3)cc2C1=O
InChIInChI=1S/C22H18F3N5O4/c1-34-8-2-7-29-20(32)15-5-3-13(9-16(15)21(29)33)19(31)28-17-10-14(22(23,24)25)4-6-18(17)30-12-26-11-27-30/h3-6,9-12H,2,7-8H2,1H3,(H,28,31)
InChIKeyDCFYSQWCUWSWHL-UHFFFAOYSA-N
XLogP3.17
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.41
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-butyl-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1,3-dioxoisoindole-5-carboxamide
CID 31527296
N-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]-2-butyl-1,3-dioxoisoindole-5-carboxamide
CID 60608856
3-(5-methyl-1,3-dioxoisoindol-2-yl)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]propanamide
CID 30442229
4-bromo-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 3274734
N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide
CID 55642775
N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide
CID 16549692
3-phenylmethoxy-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 24685517
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-ethoxy-3-pyridinyl)-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide
CID 55678774
N-methyl-2-[[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]amino]acetamide
CID 8772270
1-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 108873546
N-(2,6-dimethylphenyl)-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide
CID 3744208

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxypropyl)-1,3-dioxo-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]isoindole-5-carboxamide?
The IUPAC name of 2-(3-methoxypropyl)-1,3-dioxo-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]isoindole-5-carboxamide (CID 31527602) is 2-(3-methoxypropyl)-1,3-dioxo-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]isoindole-5-carboxamide.
What is the SMILES notation for 2-(3-methoxypropyl)-1,3-dioxo-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]isoindole-5-carboxamide?
The canonical SMILES for 2-(3-methoxypropyl)-1,3-dioxo-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]isoindole-5-carboxamide is COCCCN1C(=O)c2ccc(C(=O)Nc3cc(C(F)(F)F)ccc3-n3cncn3)cc2C1=O.
What is the InChIKey of 2-(3-methoxypropyl)-1,3-dioxo-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]isoindole-5-carboxamide?
The InChIKey is DCFYSQWCUWSWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5O4/c1-34-8-2-7-29-20(32)15-5-3-13(9-16(15)21(29)33)19(31)28-17-10-14(22(23,24)25)4-6-18(17)30-12-26-11-27-30/h3-6,9-12H,2,7-8H2,1H3,(H,28,31).
What are the key properties of 2-(3-methoxypropyl)-1,3-dioxo-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]isoindole-5-carboxamide?
2-(3-methoxypropyl)-1,3-dioxo-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]isoindole-5-carboxamide has a molecular weight of 473.41 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxypropyl)-1,3-dioxo-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]isoindole-5-carboxamide is sourced from PubChem (CID 31527602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).