[6-[2-(aminomethyl)-7-(trifluoromethyl)-1-benzothiophen-5-yl]-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone

C21H18F5N3OS — CID 121428261

IUPAC[6-[2-(aminomethyl)-7-(trifluoromethyl)-1-benzothiophen-5-yl]-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone
SMILESNCc1cc2cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cn3)cc(C(F)(F)F)c2s1
InChIInChI=1S/C21H18F5N3OS/c22-20(23)3-5-29(6-4-20)19(30)12-1-2-17(28-11-12)13-7-14-8-15(10-27)31-18(14)16(9-13)21(24,25)26/h1-2,7-9,11H,3-6,10,27H2
InChIKeyTWACQSQJBOCFMA-UHFFFAOYSA-N
MW455.45 g/mol
LogP5.31
Rot. Bonds3

About [6-[2-(aminomethyl)-7-(trifluoromethyl)-1-benzothiophen-5-yl]-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone

[6-[2-(aminomethyl)-7-(trifluoromethyl)-1-benzothiophen-5-yl]-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone (PubChem CID 121428261) has the molecular formula C21H18F5N3OS and a molecular weight of 455.45 g/mol. Its IUPAC name is [6-[2-(aminomethyl)-7-(trifluoromethyl)-1-benzothiophen-5-yl]-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone.

Molecular Properties

Compound Name[6-[2-(aminomethyl)-7-(trifluoromethyl)-1-benzothiophen-5-yl]-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone
PubChem CID121428261
Molecular FormulaC21H18F5N3OS
Molecular Weight455.45 g/mol
Exact Mass455.11
IUPAC Name[6-[2-(aminomethyl)-7-(trifluoromethyl)-1-benzothiophen-5-yl]-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone
SMILESNCc1cc2cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cn3)cc(C(F)(F)F)c2s1
InChIInChI=1S/C21H18F5N3OS/c22-20(23)3-5-29(6-4-20)19(30)12-1-2-17(28-11-12)13-7-14-8-15(10-27)31-18(14)16(9-13)21(24,25)26/h1-2,7-9,11H,3-6,10,27H2
InChIKeyTWACQSQJBOCFMA-UHFFFAOYSA-N
XLogP5.31
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.45
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [6-[2-(aminomethyl)-7-(trifluoromethyl)-1-benzothiophen-5-yl]-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone?
The IUPAC name of [6-[2-(aminomethyl)-7-(trifluoromethyl)-1-benzothiophen-5-yl]-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone (CID 121428261) is [6-[2-(aminomethyl)-7-(trifluoromethyl)-1-benzothiophen-5-yl]-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone.
What is the SMILES notation for [6-[2-(aminomethyl)-7-(trifluoromethyl)-1-benzothiophen-5-yl]-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone?
The canonical SMILES for [6-[2-(aminomethyl)-7-(trifluoromethyl)-1-benzothiophen-5-yl]-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone is NCc1cc2cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cn3)cc(C(F)(F)F)c2s1.
What is the InChIKey of [6-[2-(aminomethyl)-7-(trifluoromethyl)-1-benzothiophen-5-yl]-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone?
The InChIKey is TWACQSQJBOCFMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F5N3OS/c22-20(23)3-5-29(6-4-20)19(30)12-1-2-17(28-11-12)13-7-14-8-15(10-27)31-18(14)16(9-13)21(24,25)26/h1-2,7-9,11H,3-6,10,27H2.
What are the key properties of [6-[2-(aminomethyl)-7-(trifluoromethyl)-1-benzothiophen-5-yl]-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone?
[6-[2-(aminomethyl)-7-(trifluoromethyl)-1-benzothiophen-5-yl]-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone has a molecular weight of 455.45 g/mol, XLogP of 5.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-(aminomethyl)-7-(trifluoromethyl)-1-benzothiophen-5-yl]-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone is sourced from PubChem (CID 121428261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).