2-[3-(2-fluoropropan-2-yl)phenyl]-6-(hydroxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one;4-methyl-3-(3-methylcyclobutyl)-1,2,4-triazole

C27H30F4N4O2 — CID 178120068

IUPAC2-[3-(2-fluoropropan-2-yl)phenyl]-6-(hydroxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one;4-methyl-3-(3-methylcyclobutyl)-1,2,4-triazole
SMILESCC(C)(F)c1cccc(N2Cc3c(cc(CO)cc3C(F)(F)F)C2=O)c1.CC1CC(c2nncn2C)C1
InChIInChI=1S/C19H17F4NO2.C8H13N3/c1-18(2,20)12-4-3-5-13(8-12)24-9-15-14(17(24)26)6-11(10-25)7-16(15)19(21,22)23;1-6-3-7(4-6)8-10-9-5-11(8)2/h3-8,25H,9-10H2,1-2H3;5-7H,3-4H2,1-2H3
InChIKeyJMWCKGFBJRULFO-UHFFFAOYSA-N
MW518.56 g/mol
LogP5.89
Rot. Bonds4

About 2-[3-(2-fluoropropan-2-yl)phenyl]-6-(hydroxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one;4-methyl-3-(3-methylcyclobutyl)-1,2,4-triazole

2-[3-(2-fluoropropan-2-yl)phenyl]-6-(hydroxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one;4-methyl-3-(3-methylcyclobutyl)-1,2,4-triazole (PubChem CID 178120068) has the molecular formula C27H30F4N4O2 and a molecular weight of 518.56 g/mol. Its IUPAC name is 2-[3-(2-fluoropropan-2-yl)phenyl]-6-(hydroxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one;4-methyl-3-(3-methylcyclobutyl)-1,2,4-triazole.

Molecular Properties

Compound Name2-[3-(2-fluoropropan-2-yl)phenyl]-6-(hydroxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one;4-methyl-3-(3-methylcyclobutyl)-1,2,4-triazole
PubChem CID178120068
Molecular FormulaC27H30F4N4O2
Molecular Weight518.56 g/mol
Exact Mass518.23
IUPAC Name2-[3-(2-fluoropropan-2-yl)phenyl]-6-(hydroxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one;4-methyl-3-(3-methylcyclobutyl)-1,2,4-triazole
SMILESCC(C)(F)c1cccc(N2Cc3c(cc(CO)cc3C(F)(F)F)C2=O)c1.CC1CC(c2nncn2C)C1
InChIInChI=1S/C19H17F4NO2.C8H13N3/c1-18(2,20)12-4-3-5-13(8-12)24-9-15-14(17(24)26)6-11(10-25)7-16(15)19(21,22)23;1-6-3-7(4-6)8-10-9-5-11(8)2/h3-8,25H,9-10H2,1-2H3;5-7H,3-4H2,1-2H3
InChIKeyJMWCKGFBJRULFO-UHFFFAOYSA-N
XLogP5.89
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.56
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[3-(2-fluoropropan-2-yl)phenyl]-6-(hydroxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one;4-methyl-3-(3-methylcyclobutyl)-1,2,4-triazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-fluoropropan-2-yl)phenyl]-6-(hydroxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one;4-methyl-3-(3-methylcyclobutyl)-1,2,4-triazole?
The IUPAC name of 2-[3-(2-fluoropropan-2-yl)phenyl]-6-(hydroxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one;4-methyl-3-(3-methylcyclobutyl)-1,2,4-triazole (CID 178120068) is 2-[3-(2-fluoropropan-2-yl)phenyl]-6-(hydroxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one;4-methyl-3-(3-methylcyclobutyl)-1,2,4-triazole.
What is the SMILES notation for 2-[3-(2-fluoropropan-2-yl)phenyl]-6-(hydroxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one;4-methyl-3-(3-methylcyclobutyl)-1,2,4-triazole?
The canonical SMILES for 2-[3-(2-fluoropropan-2-yl)phenyl]-6-(hydroxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one;4-methyl-3-(3-methylcyclobutyl)-1,2,4-triazole is CC(C)(F)c1cccc(N2Cc3c(cc(CO)cc3C(F)(F)F)C2=O)c1.CC1CC(c2nncn2C)C1.
What is the InChIKey of 2-[3-(2-fluoropropan-2-yl)phenyl]-6-(hydroxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one;4-methyl-3-(3-methylcyclobutyl)-1,2,4-triazole?
The InChIKey is JMWCKGFBJRULFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F4NO2.C8H13N3/c1-18(2,20)12-4-3-5-13(8-12)24-9-15-14(17(24)26)6-11(10-25)7-16(15)19(21,22)23;1-6-3-7(4-6)8-10-9-5-11(8)2/h3-8,25H,9-10H2,1-2H3;5-7H,3-4H2,1-2H3.
What are the key properties of 2-[3-(2-fluoropropan-2-yl)phenyl]-6-(hydroxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one;4-methyl-3-(3-methylcyclobutyl)-1,2,4-triazole?
2-[3-(2-fluoropropan-2-yl)phenyl]-6-(hydroxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one;4-methyl-3-(3-methylcyclobutyl)-1,2,4-triazole has a molecular weight of 518.56 g/mol, XLogP of 5.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-fluoropropan-2-yl)phenyl]-6-(hydroxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one;4-methyl-3-(3-methylcyclobutyl)-1,2,4-triazole is sourced from PubChem (CID 178120068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).