phenyl-[3-[[1-[5-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]methanone

C30H26F3N3O2S — CID 67517513

IUPACphenyl-[3-[[1-[5-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]methanone
SMILESO=C(c1ccccc1)N1CCC(NC2CN(C(=O)c3cc4cc(-c5ccc(C(F)(F)F)cc5)ccc4s3)C2)C1
InChIInChI=1S/C30H26F3N3O2S/c31-30(32,33)23-9-6-19(7-10-23)21-8-11-26-22(14-21)15-27(39-26)29(38)36-17-25(18-36)34-24-12-13-35(16-24)28(37)20-4-2-1-3-5-20/h1-11,14-15,24-25,34H,12-13,16-18H2
InChIKeyJELMEXBZYZYHOG-UHFFFAOYSA-N
MW549.62 g/mol
LogP5.92
Rot. Bonds5

About phenyl-[3-[[1-[5-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]methanone

phenyl-[3-[[1-[5-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]methanone (PubChem CID 67517513) has the molecular formula C30H26F3N3O2S and a molecular weight of 549.62 g/mol. Its IUPAC name is phenyl-[3-[[1-[5-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Namephenyl-[3-[[1-[5-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]methanone
PubChem CID67517513
Molecular FormulaC30H26F3N3O2S
Molecular Weight549.62 g/mol
Exact Mass549.17
IUPAC Namephenyl-[3-[[1-[5-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]methanone
SMILESO=C(c1ccccc1)N1CCC(NC2CN(C(=O)c3cc4cc(-c5ccc(C(F)(F)F)cc5)ccc4s3)C2)C1
InChIInChI=1S/C30H26F3N3O2S/c31-30(32,33)23-9-6-19(7-10-23)21-8-11-26-22(14-21)15-27(39-26)29(38)36-17-25(18-36)34-24-12-13-35(16-24)28(37)20-4-2-1-3-5-20/h1-11,14-15,24-25,34H,12-13,16-18H2
InChIKeyJELMEXBZYZYHOG-UHFFFAOYSA-N
XLogP5.92
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.62
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

phenyl-[3-[[1-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]methanone
CID 67512212
phenyl-[(3S)-3-[[1-[5-(trifluoromethoxy)-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]methanone
CID 56963595
[3-[[1-[5-(4-fluorophenyl)-3-methyl-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone
CID 67518227
[3-[[(3S)-1-(1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]-[4-[4-(trifluoromethyl)phenyl]phenyl]methanone
CID 67288781
[3-[[(3S)-1-(1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]-[6-(trifluoromethyl)-1-benzothiophen-2-yl]methanone
CID 67290203
[3-[[1-(3-cyclopropyl-6-fluoro-1-benzothiophene-2-carbonyl)azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone
CID 77260274
[(3S)-3-[[1-[3-fluoro-6-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 67287786
[3-[[1-[3-fluoro-6-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 67518402
(4-phenylphenyl)-[3-[[(3S)-1-(1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]methanone
CID 56963413
phenyl-[4-[1-[3-[4-(trifluoromethyl)phenyl]benzoyl]azetidin-3-yl]piperazin-1-yl]methanone
CID 66839871
[3-[[(3S)-1-(1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]-[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]methanone
CID 67288177
N-(4-phenylphenyl)-1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxamide
CID 46599278

Frequently Asked Questions

What is the IUPAC name of phenyl-[3-[[1-[5-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]methanone?
The IUPAC name of phenyl-[3-[[1-[5-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]methanone (CID 67517513) is phenyl-[3-[[1-[5-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]methanone.
What is the SMILES notation for phenyl-[3-[[1-[5-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]methanone?
The canonical SMILES for phenyl-[3-[[1-[5-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]methanone is O=C(c1ccccc1)N1CCC(NC2CN(C(=O)c3cc4cc(-c5ccc(C(F)(F)F)cc5)ccc4s3)C2)C1.
What is the InChIKey of phenyl-[3-[[1-[5-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]methanone?
The InChIKey is JELMEXBZYZYHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3N3O2S/c31-30(32,33)23-9-6-19(7-10-23)21-8-11-26-22(14-21)15-27(39-26)29(38)36-17-25(18-36)34-24-12-13-35(16-24)28(37)20-4-2-1-3-5-20/h1-11,14-15,24-25,34H,12-13,16-18H2.
What are the key properties of phenyl-[3-[[1-[5-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]methanone?
phenyl-[3-[[1-[5-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]methanone has a molecular weight of 549.62 g/mol, XLogP of 5.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[3-[[1-[5-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 67517513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).