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

C30H27F3N4O3 — CID 165411148

IUPAC2-[3-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-6-(oxan-4-yloxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCn1cnnc1-c1ccccc1-c1cccc(N2Cc3c(cc(COC4CCOCC4)cc3C(F)(F)F)C2=O)c1
InChIInChI=1S/C30H27F3N4O3/c1-36-18-34-35-28(36)24-8-3-2-7-23(24)20-5-4-6-21(15-20)37-16-26-25(29(37)38)13-19(14-27(26)30(31,32)33)17-40-22-9-11-39-12-10-22/h2-8,13-15,18,22H,9-12,16-17H2,1H3
InChIKeySZXBPDOACNDMIT-UHFFFAOYSA-N
MW548.57 g/mol
LogP6.02
Rot. Bonds6

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

2-[3-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-6-(oxan-4-yloxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 165411148) has the molecular formula C30H27F3N4O3 and a molecular weight of 548.57 g/mol. Its IUPAC name is 2-[3-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-6-(oxan-4-yloxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[3-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-6-(oxan-4-yloxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID165411148
Molecular FormulaC30H27F3N4O3
Molecular Weight548.57 g/mol
Exact Mass548.20
IUPAC Name2-[3-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-6-(oxan-4-yloxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCn1cnnc1-c1ccccc1-c1cccc(N2Cc3c(cc(COC4CCOCC4)cc3C(F)(F)F)C2=O)c1
InChIInChI=1S/C30H27F3N4O3/c1-36-18-34-35-28(36)24-8-3-2-7-23(24)20-5-4-6-21(15-20)37-16-26-25(29(37)38)13-19(14-27(26)30(31,32)33)17-40-22-9-11-39-12-10-22/h2-8,13-15,18,22H,9-12,16-17H2,1H3
InChIKeySZXBPDOACNDMIT-UHFFFAOYSA-N
XLogP6.02
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.57
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-6-(oxan-4-yloxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 2-[3-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-6-(oxan-4-yloxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one (CID 165411148) is 2-[3-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-6-(oxan-4-yloxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[3-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-6-(oxan-4-yloxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 2-[3-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-6-(oxan-4-yloxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one is Cn1cnnc1-c1ccccc1-c1cccc(N2Cc3c(cc(COC4CCOCC4)cc3C(F)(F)F)C2=O)c1.
What is the InChIKey of 2-[3-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-6-(oxan-4-yloxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is SZXBPDOACNDMIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F3N4O3/c1-36-18-34-35-28(36)24-8-3-2-7-23(24)20-5-4-6-21(15-20)37-16-26-25(29(37)38)13-19(14-27(26)30(31,32)33)17-40-22-9-11-39-12-10-22/h2-8,13-15,18,22H,9-12,16-17H2,1H3.
What are the key properties of 2-[3-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-6-(oxan-4-yloxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one?
2-[3-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-6-(oxan-4-yloxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 548.57 g/mol, XLogP of 6.02, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-6-(oxan-4-yloxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 165411148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).