2-methoxy-4-(1H-pyrazol-4-yl)-N-(thiophen-2-ylmethyl)benzamide;2,2,2-trifluoroacetic acid

C18H16F3N3O4S — CID 117075346

IUPAC2-methoxy-4-(1H-pyrazol-4-yl)-N-(thiophen-2-ylmethyl)benzamide;2,2,2-trifluoroacetic acid
SMILESCOc1cc(-c2cn[nH]c2)ccc1C(=O)NCc1cccs1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H15N3O2S.C2HF3O2/c1-21-15-7-11(12-8-18-19-9-12)4-5-14(15)16(20)17-10-13-3-2-6-22-13;3-2(4,5)1(6)7/h2-9H,10H2,1H3,(H,17,20)(H,18,19);(H,6,7)
InChIKeyBDCSYRTYFGLJGE-UHFFFAOYSA-N
MW427.40 g/mol
LogP3.71
Rot. Bonds5

About 2-methoxy-4-(1H-pyrazol-4-yl)-N-(thiophen-2-ylmethyl)benzamide;2,2,2-trifluoroacetic acid

2-methoxy-4-(1H-pyrazol-4-yl)-N-(thiophen-2-ylmethyl)benzamide;2,2,2-trifluoroacetic acid (PubChem CID 117075346) has the molecular formula C18H16F3N3O4S and a molecular weight of 427.40 g/mol. Its IUPAC name is 2-methoxy-4-(1H-pyrazol-4-yl)-N-(thiophen-2-ylmethyl)benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-methoxy-4-(1H-pyrazol-4-yl)-N-(thiophen-2-ylmethyl)benzamide;2,2,2-trifluoroacetic acid
PubChem CID117075346
Molecular FormulaC18H16F3N3O4S
Molecular Weight427.40 g/mol
Exact Mass427.08
IUPAC Name2-methoxy-4-(1H-pyrazol-4-yl)-N-(thiophen-2-ylmethyl)benzamide;2,2,2-trifluoroacetic acid
SMILESCOc1cc(-c2cn[nH]c2)ccc1C(=O)NCc1cccs1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H15N3O2S.C2HF3O2/c1-21-15-7-11(12-8-18-19-9-12)4-5-14(15)16(20)17-10-13-3-2-6-22-13;3-2(4,5)1(6)7/h2-9H,10H2,1H3,(H,17,20)(H,18,19);(H,6,7)
InChIKeyBDCSYRTYFGLJGE-UHFFFAOYSA-N
XLogP3.71
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.40
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-(3,4-dimethoxyphenyl)-N-(thiophen-2-ylmethyl)-1,2-oxazole-3-carboxamide
CID 5308138
N-[(1S,2R)-1,3-dihydroxy-1-phenylpropan-2-yl]-2-methoxy-4-(1H-pyrazol-4-yl)benzamide
CID 118662921
N-[(1R,2R)-1,3-dihydroxy-1-phenylpropan-2-yl]-2-methoxy-4-(1H-pyrazol-4-yl)benzamide
CID 118662919
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methoxy-4-(1H-pyrazol-4-yl)benzamide
CID 117075243
N-[(1R)-3-hydroxy-1-phenylpropyl]-2-methoxy-4-(1H-pyrazol-4-yl)benzamide
CID 118662966
(3R,4S)-N-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]-4-phenylpyrrolidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 117075305
4-methoxy-1-methyl-6-oxo-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide
CID 91813988
2,3-dimethoxy-N-(thiophen-2-ylmethyl)benzamide
CID 17173324
2-hydroxy-3-methoxy-N-(thiophen-2-ylmethyl)benzamide
CID 43242463
N-[(1R)-1-(4-fluorophenyl)ethyl]-2-methoxy-4-(1H-pyrazol-4-yl)benzamide
CID 118663007
5-chloro-2-methoxy-N-(thiophen-2-ylmethyl)benzamide
CID 887260
5-amino-2-methoxy-N-(thiophen-2-ylmethyl)benzamide
CID 61093193

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-(1H-pyrazol-4-yl)-N-(thiophen-2-ylmethyl)benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-methoxy-4-(1H-pyrazol-4-yl)-N-(thiophen-2-ylmethyl)benzamide;2,2,2-trifluoroacetic acid (CID 117075346) is 2-methoxy-4-(1H-pyrazol-4-yl)-N-(thiophen-2-ylmethyl)benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-methoxy-4-(1H-pyrazol-4-yl)-N-(thiophen-2-ylmethyl)benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-methoxy-4-(1H-pyrazol-4-yl)-N-(thiophen-2-ylmethyl)benzamide;2,2,2-trifluoroacetic acid is COc1cc(-c2cn[nH]c2)ccc1C(=O)NCc1cccs1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-methoxy-4-(1H-pyrazol-4-yl)-N-(thiophen-2-ylmethyl)benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is BDCSYRTYFGLJGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2S.C2HF3O2/c1-21-15-7-11(12-8-18-19-9-12)4-5-14(15)16(20)17-10-13-3-2-6-22-13;3-2(4,5)1(6)7/h2-9H,10H2,1H3,(H,17,20)(H,18,19);(H,6,7).
What are the key properties of 2-methoxy-4-(1H-pyrazol-4-yl)-N-(thiophen-2-ylmethyl)benzamide;2,2,2-trifluoroacetic acid?
2-methoxy-4-(1H-pyrazol-4-yl)-N-(thiophen-2-ylmethyl)benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 427.40 g/mol, XLogP of 3.71, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-(1H-pyrazol-4-yl)-N-(thiophen-2-ylmethyl)benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117075346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).