1-[5-[2-methoxy-5-(trifluoromethoxy)phenyl]-1,3-dihydroisoindol-2-yl]-2-(1,2,4-triazol-1-yl)ethanone

C20H17F3N4O3 — CID 146286935

IUPAC1-[5-[2-methoxy-5-(trifluoromethoxy)phenyl]-1,3-dihydroisoindol-2-yl]-2-(1,2,4-triazol-1-yl)ethanone
SMILESCOc1ccc(OC(F)(F)F)cc1-c1ccc2c(c1)CN(C(=O)Cn1cncn1)C2
InChIInChI=1S/C20H17F3N4O3/c1-29-18-5-4-16(30-20(21,22)23)7-17(18)13-2-3-14-8-26(9-15(14)6-13)19(28)10-27-12-24-11-25-27/h2-7,11-12H,8-10H2,1H3
InChIKeyIADVDMOCQAOAPF-UHFFFAOYSA-N
MW418.38 g/mol
LogP3.39
Rot. Bonds5

About 1-[5-[2-methoxy-5-(trifluoromethoxy)phenyl]-1,3-dihydroisoindol-2-yl]-2-(1,2,4-triazol-1-yl)ethanone

1-[5-[2-methoxy-5-(trifluoromethoxy)phenyl]-1,3-dihydroisoindol-2-yl]-2-(1,2,4-triazol-1-yl)ethanone (PubChem CID 146286935) has the molecular formula C20H17F3N4O3 and a molecular weight of 418.38 g/mol. Its IUPAC name is 1-[5-[2-methoxy-5-(trifluoromethoxy)phenyl]-1,3-dihydroisoindol-2-yl]-2-(1,2,4-triazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[5-[2-methoxy-5-(trifluoromethoxy)phenyl]-1,3-dihydroisoindol-2-yl]-2-(1,2,4-triazol-1-yl)ethanone
PubChem CID146286935
Molecular FormulaC20H17F3N4O3
Molecular Weight418.38 g/mol
Exact Mass418.13
IUPAC Name1-[5-[2-methoxy-5-(trifluoromethoxy)phenyl]-1,3-dihydroisoindol-2-yl]-2-(1,2,4-triazol-1-yl)ethanone
SMILESCOc1ccc(OC(F)(F)F)cc1-c1ccc2c(c1)CN(C(=O)Cn1cncn1)C2
InChIInChI=1S/C20H17F3N4O3/c1-29-18-5-4-16(30-20(21,22)23)7-17(18)13-2-3-14-8-26(9-15(14)6-13)19(28)10-27-12-24-11-25-27/h2-7,11-12H,8-10H2,1H3
InChIKeyIADVDMOCQAOAPF-UHFFFAOYSA-N
XLogP3.39
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.38
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2'-{[Ethyl-(2-[1,2,4]triazol-1-yl-acetyl)-amino]-methyl}-6-methoxy-4'-trifluoromethyl-biphenyl-3-yl)-acetic acid ethyl ester
CID 66606898
2-[3-[2-[[Ethyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
CID 66608532
Ethyl 2-[5-[2-[[ethyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]methyl]phenyl]-4-methoxy-2-(trifluoromethyl)phenyl]acetate
CID 68638684
N-[[4-fluoro-3-[3-(trifluoromethoxy)phenyl]phenyl]methyl]-1-methyl-N-propan-2-yl-1,2,4-triazole-3-carboxamide
CID 69086622
2-[3,5-Bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(4-methoxy-1,3-dihydroisoindol-2-yl)ethanone
CID 71585923
1-[2-[5-[4-Fluoro-2-(2-methoxyethoxy)phenyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
CID 146279510
1-[2-[5-(4-Fluoro-2-methoxyphenyl)-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
CID 146279517
1-[2-[5-[2-Methoxy-5-(trifluoromethoxy)phenyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
CID 146279541
1-[2-Oxo-2-[5-[2-(trifluoromethoxy)phenyl]-1,3-dihydroisoindol-2-yl]ethyl]-1,2,4-triazole-3-carbonitrile
CID 146279553
1-[2-Oxo-2-[5-[4-(trifluoromethoxy)phenyl]-1,3-dihydroisoindol-2-yl]ethyl]-1,2,4-triazole-3-carbonitrile
CID 146279610
1-[2-[5-[4-Methoxy-2-(trifluoromethyl)phenyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
CID 146279622
1-[2-[5-(5-Fluoro-2-methoxyphenyl)-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
CID 146279641

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-methoxy-5-(trifluoromethoxy)phenyl]-1,3-dihydroisoindol-2-yl]-2-(1,2,4-triazol-1-yl)ethanone?
The IUPAC name of 1-[5-[2-methoxy-5-(trifluoromethoxy)phenyl]-1,3-dihydroisoindol-2-yl]-2-(1,2,4-triazol-1-yl)ethanone (CID 146286935) is 1-[5-[2-methoxy-5-(trifluoromethoxy)phenyl]-1,3-dihydroisoindol-2-yl]-2-(1,2,4-triazol-1-yl)ethanone.
What is the SMILES notation for 1-[5-[2-methoxy-5-(trifluoromethoxy)phenyl]-1,3-dihydroisoindol-2-yl]-2-(1,2,4-triazol-1-yl)ethanone?
The canonical SMILES for 1-[5-[2-methoxy-5-(trifluoromethoxy)phenyl]-1,3-dihydroisoindol-2-yl]-2-(1,2,4-triazol-1-yl)ethanone is COc1ccc(OC(F)(F)F)cc1-c1ccc2c(c1)CN(C(=O)Cn1cncn1)C2.
What is the InChIKey of 1-[5-[2-methoxy-5-(trifluoromethoxy)phenyl]-1,3-dihydroisoindol-2-yl]-2-(1,2,4-triazol-1-yl)ethanone?
The InChIKey is IADVDMOCQAOAPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O3/c1-29-18-5-4-16(30-20(21,22)23)7-17(18)13-2-3-14-8-26(9-15(14)6-13)19(28)10-27-12-24-11-25-27/h2-7,11-12H,8-10H2,1H3.
What are the key properties of 1-[5-[2-methoxy-5-(trifluoromethoxy)phenyl]-1,3-dihydroisoindol-2-yl]-2-(1,2,4-triazol-1-yl)ethanone?
1-[5-[2-methoxy-5-(trifluoromethoxy)phenyl]-1,3-dihydroisoindol-2-yl]-2-(1,2,4-triazol-1-yl)ethanone has a molecular weight of 418.38 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-methoxy-5-(trifluoromethoxy)phenyl]-1,3-dihydroisoindol-2-yl]-2-(1,2,4-triazol-1-yl)ethanone is sourced from PubChem (CID 146286935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).