4-fluoro-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]-1-benzothiophene-2-carboxamide

C18H15F4N3OS — CID 46427172

IUPAC4-fluoro-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]-1-benzothiophene-2-carboxamide
SMILESO=C(NCCCNc1ccc(C(F)(F)F)cn1)c1cc2c(F)cccc2s1
InChIInChI=1S/C18H15F4N3OS/c19-13-3-1-4-14-12(13)9-15(27-14)17(26)24-8-2-7-23-16-6-5-11(10-25-16)18(20,21)22/h1,3-6,9-10H,2,7-8H2,(H,23,25)(H,24,26)
InChIKeyVKXXUSHOQDVROF-UHFFFAOYSA-N
MW397.40 g/mol
LogP4.69
Rot. Bonds6

About 4-fluoro-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]-1-benzothiophene-2-carboxamide

4-fluoro-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]-1-benzothiophene-2-carboxamide (PubChem CID 46427172) has the molecular formula C18H15F4N3OS and a molecular weight of 397.40 g/mol. Its IUPAC name is 4-fluoro-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name4-fluoro-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]-1-benzothiophene-2-carboxamide
PubChem CID46427172
Molecular FormulaC18H15F4N3OS
Molecular Weight397.40 g/mol
Exact Mass397.09
IUPAC Name4-fluoro-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]-1-benzothiophene-2-carboxamide
SMILESO=C(NCCCNc1ccc(C(F)(F)F)cn1)c1cc2c(F)cccc2s1
InChIInChI=1S/C18H15F4N3OS/c19-13-3-1-4-14-12(13)9-15(27-14)17(26)24-8-2-7-23-16-6-5-11(10-25-16)18(20,21)22/h1,3-6,9-10H,2,7-8H2,(H,23,25)(H,24,26)
InChIKeyVKXXUSHOQDVROF-UHFFFAOYSA-N
XLogP4.69
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.40
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]-1-benzothiophene-2-carboxamide
CID 55545508
1-amino-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]cyclopropane-1-carboxamide
CID 119853879
5-ethyl-4-methyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]thiophene-2-carboxamide
CID 55617719
4-fluoro-N-(3-pyrazol-1-ylpropyl)-1-benzothiophene-2-carboxamide
CID 37394280
7-fluoro-2-methyl-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]quinoline-4-carboxamide
CID 46473817
4-fluoro-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]benzamide
CID 46423305
3,4-dimethyl-5-(methylsulfamoyl)-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]benzamide
CID 46426611
4-(2,5-dimethylthiophen-3-yl)-4-oxo-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]butanamide
CID 46426990
3-[methyl(propan-2-yl)sulfamoyl]-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]benzamide
CID 46473392
3-nitro-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]benzamide
CID 46423219
3-bromo-4-ethoxy-5-methoxy-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]benzamide
CID 46473548
5-[[5-(trifluoromethyl)-2-pyridinyl]amino]pentanamide
CID 114162427

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 4-fluoro-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]-1-benzothiophene-2-carboxamide (CID 46427172) is 4-fluoro-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 4-fluoro-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 4-fluoro-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]-1-benzothiophene-2-carboxamide is O=C(NCCCNc1ccc(C(F)(F)F)cn1)c1cc2c(F)cccc2s1.
What is the InChIKey of 4-fluoro-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]-1-benzothiophene-2-carboxamide?
The InChIKey is VKXXUSHOQDVROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F4N3OS/c19-13-3-1-4-14-12(13)9-15(27-14)17(26)24-8-2-7-23-16-6-5-11(10-25-16)18(20,21)22/h1,3-6,9-10H,2,7-8H2,(H,23,25)(H,24,26).
What are the key properties of 4-fluoro-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]-1-benzothiophene-2-carboxamide?
4-fluoro-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]-1-benzothiophene-2-carboxamide has a molecular weight of 397.40 g/mol, XLogP of 4.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 46427172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).