2-[3-[1-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C20H16F4N4O — CID 164869178

IUPAC2-[3-[1-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCn1cnnc1CC(F)c1cccc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIInChI=1S/C20H16F4N4O/c1-27-11-25-26-18(27)9-17(21)12-4-2-5-13(8-12)28-10-15-14(19(28)29)6-3-7-16(15)20(22,23)24/h2-8,11,17H,9-10H2,1H3
InChIKeyXAAHBZSULYQXNQ-UHFFFAOYSA-N
MW404.37 g/mol
LogP4.25
Rot. Bonds4

About 2-[3-[1-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one

2-[3-[1-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 164869178) has the molecular formula C20H16F4N4O and a molecular weight of 404.37 g/mol. Its IUPAC name is 2-[3-[1-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[3-[1-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID164869178
Molecular FormulaC20H16F4N4O
Molecular Weight404.37 g/mol
Exact Mass404.13
IUPAC Name2-[3-[1-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCn1cnnc1CC(F)c1cccc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIInChI=1S/C20H16F4N4O/c1-27-11-25-26-18(27)9-17(21)12-4-2-5-13(8-12)28-10-15-14(19(28)29)6-3-7-16(15)20(22,23)24/h2-8,11,17H,9-10H2,1H3
InChIKeyXAAHBZSULYQXNQ-UHFFFAOYSA-N
XLogP4.25
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.37
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 2-[3-[1-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 164869178) is 2-[3-[1-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[3-[1-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 2-[3-[1-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is Cn1cnnc1CC(F)c1cccc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1.
What is the InChIKey of 2-[3-[1-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is XAAHBZSULYQXNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F4N4O/c1-27-11-25-26-18(27)9-17(21)12-4-2-5-13(8-12)28-10-15-14(19(28)29)6-3-7-16(15)20(22,23)24/h2-8,11,17H,9-10H2,1H3.
What are the key properties of 2-[3-[1-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
2-[3-[1-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 404.37 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 164869178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).