6-(1-chloroethyl)-2-[3-[3-methyl-1-(5-methylthiadiazol-4-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C25H23ClF3N3OS — CID 178119246

IUPAC6-(1-chloroethyl)-2-[3-[3-methyl-1-(5-methylthiadiazol-4-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCc1snnc1C1(c2cccc(N3Cc4c(cc(C(C)Cl)cc4C(F)(F)F)C3=O)c2)CC(C)C1
InChIInChI=1S/C25H23ClF3N3OS/c1-13-10-24(11-13,22-15(3)34-31-30-22)17-5-4-6-18(9-17)32-12-20-19(23(32)33)7-16(14(2)26)8-21(20)25(27,28)29/h4-9,13-14H,10-12H2,1-3H3
InChIKeyGGNSGZYEWRNYPC-UHFFFAOYSA-N
MW505.99 g/mol
LogP7.04
Rot. Bonds4

About 6-(1-chloroethyl)-2-[3-[3-methyl-1-(5-methylthiadiazol-4-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one

6-(1-chloroethyl)-2-[3-[3-methyl-1-(5-methylthiadiazol-4-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 178119246) has the molecular formula C25H23ClF3N3OS and a molecular weight of 505.99 g/mol. Its IUPAC name is 6-(1-chloroethyl)-2-[3-[3-methyl-1-(5-methylthiadiazol-4-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name6-(1-chloroethyl)-2-[3-[3-methyl-1-(5-methylthiadiazol-4-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID178119246
Molecular FormulaC25H23ClF3N3OS
Molecular Weight505.99 g/mol
Exact Mass505.12
IUPAC Name6-(1-chloroethyl)-2-[3-[3-methyl-1-(5-methylthiadiazol-4-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCc1snnc1C1(c2cccc(N3Cc4c(cc(C(C)Cl)cc4C(F)(F)F)C3=O)c2)CC(C)C1
InChIInChI=1S/C25H23ClF3N3OS/c1-13-10-24(11-13,22-15(3)34-31-30-22)17-5-4-6-18(9-17)32-12-20-19(23(32)33)7-16(14(2)26)8-21(20)25(27,28)29/h4-9,13-14H,10-12H2,1-3H3
InChIKeyGGNSGZYEWRNYPC-UHFFFAOYSA-N
XLogP7.04
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.99
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(1-chloroethyl)-2-[3-[3-methyl-1-(5-methylthiadiazol-4-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 6-(1-chloroethyl)-2-[3-[3-methyl-1-(5-methylthiadiazol-4-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 178119246) is 6-(1-chloroethyl)-2-[3-[3-methyl-1-(5-methylthiadiazol-4-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 6-(1-chloroethyl)-2-[3-[3-methyl-1-(5-methylthiadiazol-4-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 6-(1-chloroethyl)-2-[3-[3-methyl-1-(5-methylthiadiazol-4-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is Cc1snnc1C1(c2cccc(N3Cc4c(cc(C(C)Cl)cc4C(F)(F)F)C3=O)c2)CC(C)C1.
What is the InChIKey of 6-(1-chloroethyl)-2-[3-[3-methyl-1-(5-methylthiadiazol-4-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is GGNSGZYEWRNYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF3N3OS/c1-13-10-24(11-13,22-15(3)34-31-30-22)17-5-4-6-18(9-17)32-12-20-19(23(32)33)7-16(14(2)26)8-21(20)25(27,28)29/h4-9,13-14H,10-12H2,1-3H3.
What are the key properties of 6-(1-chloroethyl)-2-[3-[3-methyl-1-(5-methylthiadiazol-4-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
6-(1-chloroethyl)-2-[3-[3-methyl-1-(5-methylthiadiazol-4-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 505.99 g/mol, XLogP of 7.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-chloroethyl)-2-[3-[3-methyl-1-(5-methylthiadiazol-4-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 178119246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).