2-[3-[3-(hydroxymethyl)-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-methyl-4-(trifluoromethyl)-3H-isoindol-1-one

C24H23F3N4O2 — CID 175574425

IUPAC2-[3-[3-(hydroxymethyl)-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-methyl-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCc1cc2c(c(C(F)(F)F)c1)CN(c1cccc(C3(c4nncn4C)CC(CO)C3)c1)C2=O
InChIInChI=1S/C24H23F3N4O2/c1-14-6-18-19(20(7-14)24(25,26)27)11-31(21(18)33)17-5-3-4-16(8-17)23(9-15(10-23)12-32)22-29-28-13-30(22)2/h3-8,13,15,32H,9-12H2,1-2H3
InChIKeyWYZYVQFCKQBVME-UHFFFAOYSA-N
MW456.47 g/mol
LogP3.99
Rot. Bonds4

About 2-[3-[3-(hydroxymethyl)-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-methyl-4-(trifluoromethyl)-3H-isoindol-1-one

2-[3-[3-(hydroxymethyl)-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-methyl-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 175574425) has the molecular formula C24H23F3N4O2 and a molecular weight of 456.47 g/mol. Its IUPAC name is 2-[3-[3-(hydroxymethyl)-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-methyl-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[3-[3-(hydroxymethyl)-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-methyl-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID175574425
Molecular FormulaC24H23F3N4O2
Molecular Weight456.47 g/mol
Exact Mass456.18
IUPAC Name2-[3-[3-(hydroxymethyl)-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-methyl-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCc1cc2c(c(C(F)(F)F)c1)CN(c1cccc(C3(c4nncn4C)CC(CO)C3)c1)C2=O
InChIInChI=1S/C24H23F3N4O2/c1-14-6-18-19(20(7-14)24(25,26)27)11-31(21(18)33)17-5-3-4-16(8-17)23(9-15(10-23)12-32)22-29-28-13-30(22)2/h3-8,13,15,32H,9-12H2,1-2H3
InChIKeyWYZYVQFCKQBVME-UHFFFAOYSA-N
XLogP3.99
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.47
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(hydroxymethyl)-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-methyl-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 2-[3-[3-(hydroxymethyl)-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-methyl-4-(trifluoromethyl)-3H-isoindol-1-one (CID 175574425) is 2-[3-[3-(hydroxymethyl)-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-methyl-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[3-[3-(hydroxymethyl)-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-methyl-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 2-[3-[3-(hydroxymethyl)-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-methyl-4-(trifluoromethyl)-3H-isoindol-1-one is Cc1cc2c(c(C(F)(F)F)c1)CN(c1cccc(C3(c4nncn4C)CC(CO)C3)c1)C2=O.
What is the InChIKey of 2-[3-[3-(hydroxymethyl)-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-methyl-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is WYZYVQFCKQBVME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O2/c1-14-6-18-19(20(7-14)24(25,26)27)11-31(21(18)33)17-5-3-4-16(8-17)23(9-15(10-23)12-32)22-29-28-13-30(22)2/h3-8,13,15,32H,9-12H2,1-2H3.
What are the key properties of 2-[3-[3-(hydroxymethyl)-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-methyl-4-(trifluoromethyl)-3H-isoindol-1-one?
2-[3-[3-(hydroxymethyl)-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-methyl-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 456.47 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(hydroxymethyl)-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-methyl-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 175574425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).