4-fluoro-3-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1-benzothiophene-2-carboxamide

C17H19F4N3OS — CID 120811663

IUPAC4-fluoro-3-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1-benzothiophene-2-carboxamide
SMILESCc1c(C(=O)NCC(N2CCNCC2)C(F)(F)F)sc2cccc(F)c12
InChIInChI=1S/C17H19F4N3OS/c1-10-14-11(18)3-2-4-12(14)26-15(10)16(25)23-9-13(17(19,20)21)24-7-5-22-6-8-24/h2-4,13,22H,5-9H2,1H3,(H,23,25)
InChIKeyZRQFQBSGLGMKLP-UHFFFAOYSA-N
MW389.42 g/mol
LogP2.91
Rot. Bonds4

About 4-fluoro-3-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1-benzothiophene-2-carboxamide

4-fluoro-3-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1-benzothiophene-2-carboxamide (PubChem CID 120811663) has the molecular formula C17H19F4N3OS and a molecular weight of 389.42 g/mol. Its IUPAC name is 4-fluoro-3-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name4-fluoro-3-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1-benzothiophene-2-carboxamide
PubChem CID120811663
Molecular FormulaC17H19F4N3OS
Molecular Weight389.42 g/mol
Exact Mass389.12
IUPAC Name4-fluoro-3-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1-benzothiophene-2-carboxamide
SMILESCc1c(C(=O)NCC(N2CCNCC2)C(F)(F)F)sc2cccc(F)c12
InChIInChI=1S/C17H19F4N3OS/c1-10-14-11(18)3-2-4-12(14)26-15(10)16(25)23-9-13(17(19,20)21)24-7-5-22-6-8-24/h2-4,13,22H,5-9H2,1H3,(H,23,25)
InChIKeyZRQFQBSGLGMKLP-UHFFFAOYSA-N
XLogP2.91
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-3-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)-1-benzothiophene-2-carboxamide
CID 103723279
N-(3-amino-2-methylpropyl)-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide
CID 119995209
4-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,3-thiazole-5-carboxamide
CID 120813533
6-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyridine-2-carboxamide;dihydrochloride
CID 120811330
3-ethyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiophene-2-carboxamide;hydrochloride
CID 120812450
1-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyrrole-2-carboxamide
CID 120811321
4-fluoro-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-methyl-1-benzothiophene-2-carboxamide
CID 40972340
3-bromo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiophene-2-carboxamide
CID 120813763
3-methoxy-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiophene-2-carboxamide
CID 120811919
3-phenyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiophene-2-carboxamide
CID 120813069
4-fluoro-3-methyl-N-[(2S)-2-phenylpropyl]-1-benzothiophene-2-carboxamide
CID 9457233
4-fluoro-N-(2-hydroxyethyl)-3-methyl-1-benzothiophene-2-carboxamide
CID 43393128

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 4-fluoro-3-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1-benzothiophene-2-carboxamide (CID 120811663) is 4-fluoro-3-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 4-fluoro-3-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 4-fluoro-3-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1-benzothiophene-2-carboxamide is Cc1c(C(=O)NCC(N2CCNCC2)C(F)(F)F)sc2cccc(F)c12.
What is the InChIKey of 4-fluoro-3-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1-benzothiophene-2-carboxamide?
The InChIKey is ZRQFQBSGLGMKLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F4N3OS/c1-10-14-11(18)3-2-4-12(14)26-15(10)16(25)23-9-13(17(19,20)21)24-7-5-22-6-8-24/h2-4,13,22H,5-9H2,1H3,(H,23,25).
What are the key properties of 4-fluoro-3-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1-benzothiophene-2-carboxamide?
4-fluoro-3-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1-benzothiophene-2-carboxamide has a molecular weight of 389.42 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 120811663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).