2-[1-[1-[3-methyl-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]azetidin-3-yl]-3H-isoindol-1-one

C25H22F3N3O2S — CID 56924928

IUPAC2-[1-[1-[3-methyl-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]azetidin-3-yl]-3H-isoindol-1-one
SMILESCc1c(C(=O)N2CC(N3CC(N4Cc5ccccc5C4=O)C3)C2)sc2cc(C(F)(F)F)ccc12
InChIInChI=1S/C25H22F3N3O2S/c1-14-19-7-6-16(25(26,27)28)8-21(19)34-22(14)24(33)30-10-17(11-30)29-12-18(13-29)31-9-15-4-2-3-5-20(15)23(31)32/h2-8,17-18H,9-13H2,1H3
InChIKeyQQRIBLJBXWMRBX-UHFFFAOYSA-N
MW485.53 g/mol
LogP4.39
Rot. Bonds3

About 2-[1-[1-[3-methyl-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]azetidin-3-yl]-3H-isoindol-1-one

2-[1-[1-[3-methyl-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]azetidin-3-yl]-3H-isoindol-1-one (PubChem CID 56924928) has the molecular formula C25H22F3N3O2S and a molecular weight of 485.53 g/mol. Its IUPAC name is 2-[1-[1-[3-methyl-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]azetidin-3-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[1-[1-[3-methyl-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]azetidin-3-yl]-3H-isoindol-1-one
PubChem CID56924928
Molecular FormulaC25H22F3N3O2S
Molecular Weight485.53 g/mol
Exact Mass485.14
IUPAC Name2-[1-[1-[3-methyl-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]azetidin-3-yl]-3H-isoindol-1-one
SMILESCc1c(C(=O)N2CC(N3CC(N4Cc5ccccc5C4=O)C3)C2)sc2cc(C(F)(F)F)ccc12
InChIInChI=1S/C25H22F3N3O2S/c1-14-19-7-6-16(25(26,27)28)8-21(19)34-22(14)24(33)30-10-17(11-30)29-12-18(13-29)31-9-15-4-2-3-5-20(15)23(31)32/h2-8,17-18H,9-13H2,1H3
InChIKeyQQRIBLJBXWMRBX-UHFFFAOYSA-N
XLogP4.39
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.53
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-[3-methyl-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]azetidin-3-yl]-3H-isoindol-1-one?
The IUPAC name of 2-[1-[1-[3-methyl-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]azetidin-3-yl]-3H-isoindol-1-one (CID 56924928) is 2-[1-[1-[3-methyl-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]azetidin-3-yl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[1-[1-[3-methyl-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]azetidin-3-yl]-3H-isoindol-1-one?
The canonical SMILES for 2-[1-[1-[3-methyl-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]azetidin-3-yl]-3H-isoindol-1-one is Cc1c(C(=O)N2CC(N3CC(N4Cc5ccccc5C4=O)C3)C2)sc2cc(C(F)(F)F)ccc12.
What is the InChIKey of 2-[1-[1-[3-methyl-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]azetidin-3-yl]-3H-isoindol-1-one?
The InChIKey is QQRIBLJBXWMRBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3O2S/c1-14-19-7-6-16(25(26,27)28)8-21(19)34-22(14)24(33)30-10-17(11-30)29-12-18(13-29)31-9-15-4-2-3-5-20(15)23(31)32/h2-8,17-18H,9-13H2,1H3.
What are the key properties of 2-[1-[1-[3-methyl-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]azetidin-3-yl]-3H-isoindol-1-one?
2-[1-[1-[3-methyl-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]azetidin-3-yl]-3H-isoindol-1-one has a molecular weight of 485.53 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-[3-methyl-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]azetidin-3-yl]-3H-isoindol-1-one is sourced from PubChem (CID 56924928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).