ethane;N-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methyl]-2-(trifluoromethyl)benzamide

C18H18F3N3OS — CID 156804931

IUPACethane;N-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methyl]-2-(trifluoromethyl)benzamide
SMILESCC.O=C(NCc1cc(-c2cccs2)n[nH]1)c1ccccc1C(F)(F)F
InChIInChI=1S/C16H12F3N3OS.C2H6/c17-16(18,19)12-5-2-1-4-11(12)15(23)20-9-10-8-13(22-21-10)14-6-3-7-24-14;1-2/h1-8H,9H2,(H,20,23)(H,21,22);1-2H3
InChIKeyLKWMKPQIDONCFS-UHFFFAOYSA-N
MW381.42 g/mol
LogP5.11
Rot. Bonds4

About ethane;N-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methyl]-2-(trifluoromethyl)benzamide

ethane;N-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methyl]-2-(trifluoromethyl)benzamide (PubChem CID 156804931) has the molecular formula C18H18F3N3OS and a molecular weight of 381.42 g/mol. Its IUPAC name is ethane;N-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methyl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound Nameethane;N-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methyl]-2-(trifluoromethyl)benzamide
PubChem CID156804931
Molecular FormulaC18H18F3N3OS
Molecular Weight381.42 g/mol
Exact Mass381.11
IUPAC Nameethane;N-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methyl]-2-(trifluoromethyl)benzamide
SMILESCC.O=C(NCc1cc(-c2cccs2)n[nH]1)c1ccccc1C(F)(F)F
InChIInChI=1S/C16H12F3N3OS.C2H6/c17-16(18,19)12-5-2-1-4-11(12)15(23)20-9-10-8-13(22-21-10)14-6-3-7-24-14;1-2/h1-8H,9H2,(H,20,23)(H,21,22);1-2H3
InChIKeyLKWMKPQIDONCFS-UHFFFAOYSA-N
XLogP5.11
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.42
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 121018813
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N-(2-oxopropyl)-2-(trifluoromethyl)benzamide
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CID 90627839
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CID 122162286

Frequently Asked Questions

What is the IUPAC name of ethane;N-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methyl]-2-(trifluoromethyl)benzamide?
The IUPAC name of ethane;N-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methyl]-2-(trifluoromethyl)benzamide (CID 156804931) is ethane;N-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methyl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for ethane;N-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methyl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for ethane;N-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methyl]-2-(trifluoromethyl)benzamide is CC.O=C(NCc1cc(-c2cccs2)n[nH]1)c1ccccc1C(F)(F)F.
What is the InChIKey of ethane;N-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methyl]-2-(trifluoromethyl)benzamide?
The InChIKey is LKWMKPQIDONCFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3OS.C2H6/c17-16(18,19)12-5-2-1-4-11(12)15(23)20-9-10-8-13(22-21-10)14-6-3-7-24-14;1-2/h1-8H,9H2,(H,20,23)(H,21,22);1-2H3.
What are the key properties of ethane;N-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methyl]-2-(trifluoromethyl)benzamide?
ethane;N-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methyl]-2-(trifluoromethyl)benzamide has a molecular weight of 381.42 g/mol, XLogP of 5.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methyl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 156804931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).