phenyl-[3-[[1-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]methanone

C24H22F3N3O2S — CID 67512212

IUPACphenyl-[3-[[1-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]methanone
SMILESO=C(c1ccccc1)N1CCC(NC2CN(C(=O)c3cc4ccc(C(F)(F)F)cc4s3)C2)C1
InChIInChI=1S/C24H22F3N3O2S/c25-24(26,27)17-7-6-16-10-21(33-20(16)11-17)23(32)30-13-19(14-30)28-18-8-9-29(12-18)22(31)15-4-2-1-3-5-15/h1-7,10-11,18-19,28H,8-9,12-14H2
InChIKeyJEBAZPZKAUSAIZ-UHFFFAOYSA-N
MW473.52 g/mol
LogP4.25
Rot. Bonds4

About phenyl-[3-[[1-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]methanone

phenyl-[3-[[1-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]methanone (PubChem CID 67512212) has the molecular formula C24H22F3N3O2S and a molecular weight of 473.52 g/mol. Its IUPAC name is phenyl-[3-[[1-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Namephenyl-[3-[[1-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]methanone
PubChem CID67512212
Molecular FormulaC24H22F3N3O2S
Molecular Weight473.52 g/mol
Exact Mass473.14
IUPAC Namephenyl-[3-[[1-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]methanone
SMILESO=C(c1ccccc1)N1CCC(NC2CN(C(=O)c3cc4ccc(C(F)(F)F)cc4s3)C2)C1
InChIInChI=1S/C24H22F3N3O2S/c25-24(26,27)17-7-6-16-10-21(33-20(16)11-17)23(32)30-13-19(14-30)28-18-8-9-29(12-18)22(31)15-4-2-1-3-5-15/h1-7,10-11,18-19,28H,8-9,12-14H2
InChIKeyJEBAZPZKAUSAIZ-UHFFFAOYSA-N
XLogP4.25
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.52
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of phenyl-[3-[[1-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]methanone?
The IUPAC name of phenyl-[3-[[1-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]methanone (CID 67512212) is phenyl-[3-[[1-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]methanone.
What is the SMILES notation for phenyl-[3-[[1-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]methanone?
The canonical SMILES for phenyl-[3-[[1-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]methanone is O=C(c1ccccc1)N1CCC(NC2CN(C(=O)c3cc4ccc(C(F)(F)F)cc4s3)C2)C1.
What is the InChIKey of phenyl-[3-[[1-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]methanone?
The InChIKey is JEBAZPZKAUSAIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3O2S/c25-24(26,27)17-7-6-16-10-21(33-20(16)11-17)23(32)30-13-19(14-30)28-18-8-9-29(12-18)22(31)15-4-2-1-3-5-15/h1-7,10-11,18-19,28H,8-9,12-14H2.
What are the key properties of phenyl-[3-[[1-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]methanone?
phenyl-[3-[[1-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]methanone has a molecular weight of 473.52 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[3-[[1-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 67512212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).