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

C24H22F3N3OS — CID 178118946

IUPAC6-ethyl-2-[3-[3-methyl-1-(1,3,4-thiadiazol-2-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCCc1cc2c(c(C(F)(F)F)c1)CN(c1cccc(C3(c4nncs4)CC(C)C3)c1)C2=O
InChIInChI=1S/C24H22F3N3OS/c1-3-15-7-18-19(20(8-15)24(25,26)27)12-30(21(18)31)17-6-4-5-16(9-17)23(10-14(2)11-23)22-29-28-13-32-22/h4-9,13-14H,3,10-12H2,1-2H3
InChIKeyZAIKFGDBSDTCDU-UHFFFAOYSA-N
MW457.52 g/mol
LogP6.00
Rot. Bonds4

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

6-ethyl-2-[3-[3-methyl-1-(1,3,4-thiadiazol-2-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 178118946) has the molecular formula C24H22F3N3OS and a molecular weight of 457.52 g/mol. Its IUPAC name is 6-ethyl-2-[3-[3-methyl-1-(1,3,4-thiadiazol-2-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name6-ethyl-2-[3-[3-methyl-1-(1,3,4-thiadiazol-2-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID178118946
Molecular FormulaC24H22F3N3OS
Molecular Weight457.52 g/mol
Exact Mass457.14
IUPAC Name6-ethyl-2-[3-[3-methyl-1-(1,3,4-thiadiazol-2-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCCc1cc2c(c(C(F)(F)F)c1)CN(c1cccc(C3(c4nncs4)CC(C)C3)c1)C2=O
InChIInChI=1S/C24H22F3N3OS/c1-3-15-7-18-19(20(8-15)24(25,26)27)12-30(21(18)31)17-6-4-5-16(9-17)23(10-14(2)11-23)22-29-28-13-32-22/h4-9,13-14H,3,10-12H2,1-2H3
InChIKeyZAIKFGDBSDTCDU-UHFFFAOYSA-N
XLogP6.00
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.52
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-2-[3-[3-methyl-1-(1,3,4-thiadiazol-2-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 6-ethyl-2-[3-[3-methyl-1-(1,3,4-thiadiazol-2-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 178118946) is 6-ethyl-2-[3-[3-methyl-1-(1,3,4-thiadiazol-2-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 6-ethyl-2-[3-[3-methyl-1-(1,3,4-thiadiazol-2-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 6-ethyl-2-[3-[3-methyl-1-(1,3,4-thiadiazol-2-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is CCc1cc2c(c(C(F)(F)F)c1)CN(c1cccc(C3(c4nncs4)CC(C)C3)c1)C2=O.
What is the InChIKey of 6-ethyl-2-[3-[3-methyl-1-(1,3,4-thiadiazol-2-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is ZAIKFGDBSDTCDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3OS/c1-3-15-7-18-19(20(8-15)24(25,26)27)12-30(21(18)31)17-6-4-5-16(9-17)23(10-14(2)11-23)22-29-28-13-32-22/h4-9,13-14H,3,10-12H2,1-2H3.
What are the key properties of 6-ethyl-2-[3-[3-methyl-1-(1,3,4-thiadiazol-2-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
6-ethyl-2-[3-[3-methyl-1-(1,3,4-thiadiazol-2-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 457.52 g/mol, XLogP of 6.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-2-[3-[3-methyl-1-(1,3,4-thiadiazol-2-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 178118946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).