2-(3,3-difluoropiperidin-1-yl)-5-methyl-N-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methyl]benzamide

C21H22F2N4OS — CID 156574664

IUPAC2-(3,3-difluoropiperidin-1-yl)-5-methyl-N-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methyl]benzamide
SMILESCc1ccc(N2CCCC(F)(F)C2)c(C(=O)NCc2cc(-c3cccs3)n[nH]2)c1
InChIInChI=1S/C21H22F2N4OS/c1-14-5-6-18(27-8-3-7-21(22,23)13-27)16(10-14)20(28)24-12-15-11-17(26-25-15)19-4-2-9-29-19/h2,4-6,9-11H,3,7-8,12-13H2,1H3,(H,24,28)(H,25,26)
InChIKeyIPCOTOGDPNDQOI-UHFFFAOYSA-N
MW416.50 g/mol
LogP4.61
Rot. Bonds5

About 2-(3,3-difluoropiperidin-1-yl)-5-methyl-N-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methyl]benzamide

2-(3,3-difluoropiperidin-1-yl)-5-methyl-N-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methyl]benzamide (PubChem CID 156574664) has the molecular formula C21H22F2N4OS and a molecular weight of 416.50 g/mol. Its IUPAC name is 2-(3,3-difluoropiperidin-1-yl)-5-methyl-N-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methyl]benzamide.

Molecular Properties

Compound Name2-(3,3-difluoropiperidin-1-yl)-5-methyl-N-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methyl]benzamide
PubChem CID156574664
Molecular FormulaC21H22F2N4OS
Molecular Weight416.50 g/mol
Exact Mass416.15
IUPAC Name2-(3,3-difluoropiperidin-1-yl)-5-methyl-N-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methyl]benzamide
SMILESCc1ccc(N2CCCC(F)(F)C2)c(C(=O)NCc2cc(-c3cccs3)n[nH]2)c1
InChIInChI=1S/C21H22F2N4OS/c1-14-5-6-18(27-8-3-7-21(22,23)13-27)16(10-14)20(28)24-12-15-11-17(26-25-15)19-4-2-9-29-19/h2,4-6,9-11H,3,7-8,12-13H2,1H3,(H,24,28)(H,25,26)
InChIKeyIPCOTOGDPNDQOI-UHFFFAOYSA-N
XLogP4.61
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[6-oxo-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]phenyl]acetamide
CID 58365242
4-(2-Aminophenyl)-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
CID 58365457
N-methyl-N-[2-[6-oxo-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]phenyl]acetamide
CID 58365968
N-ethyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide
CID 24687753
N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide
CID 24980153
N-[(4-fluorophenyl)methyl]-5-(4-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide
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3-(4-fluoro-2-methylphenyl)-N-(thiophen-2-ylmethyl)-1H-pyrazole-5-carboxamide
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N-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]-5-phenyl-1H-pyrazole-4-carboxamide
CID 95265878
N-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methyl]-2-(trifluoromethyl)benzamide
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1-(2-fluorophenyl)-4-[(3-thien-2-yl-1H-pyrazol-5-yl)carbonyl]piperazine
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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluoropiperidin-1-yl)-5-methyl-N-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methyl]benzamide?
The IUPAC name of 2-(3,3-difluoropiperidin-1-yl)-5-methyl-N-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methyl]benzamide (CID 156574664) is 2-(3,3-difluoropiperidin-1-yl)-5-methyl-N-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methyl]benzamide.
What is the SMILES notation for 2-(3,3-difluoropiperidin-1-yl)-5-methyl-N-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methyl]benzamide?
The canonical SMILES for 2-(3,3-difluoropiperidin-1-yl)-5-methyl-N-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methyl]benzamide is Cc1ccc(N2CCCC(F)(F)C2)c(C(=O)NCc2cc(-c3cccs3)n[nH]2)c1.
What is the InChIKey of 2-(3,3-difluoropiperidin-1-yl)-5-methyl-N-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methyl]benzamide?
The InChIKey is IPCOTOGDPNDQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N4OS/c1-14-5-6-18(27-8-3-7-21(22,23)13-27)16(10-14)20(28)24-12-15-11-17(26-25-15)19-4-2-9-29-19/h2,4-6,9-11H,3,7-8,12-13H2,1H3,(H,24,28)(H,25,26).
What are the key properties of 2-(3,3-difluoropiperidin-1-yl)-5-methyl-N-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methyl]benzamide?
2-(3,3-difluoropiperidin-1-yl)-5-methyl-N-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methyl]benzamide has a molecular weight of 416.50 g/mol, XLogP of 4.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluoropiperidin-1-yl)-5-methyl-N-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methyl]benzamide is sourced from PubChem (CID 156574664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).