N-[3-(hydroxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide

C19H22F3N3O2S — CID 52945134

IUPACN-[3-(hydroxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
SMILESO=C(Cn1nc(C(F)(F)F)c2c1CCCC2)Nc1sc2c(c1CO)CCCC2
InChIInChI=1S/C19H22F3N3O2S/c20-19(21,22)17-12-6-1-3-7-14(12)25(24-17)9-16(27)23-18-13(10-26)11-5-2-4-8-15(11)28-18/h26H,1-10H2,(H,23,27)
InChIKeyOYYUPNGZPHAMRV-UHFFFAOYSA-N
MW413.47 g/mol
LogP3.85
Rot. Bonds4

About N-[3-(hydroxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide

N-[3-(hydroxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide (PubChem CID 52945134) has the molecular formula C19H22F3N3O2S and a molecular weight of 413.47 g/mol. Its IUPAC name is N-[3-(hydroxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[3-(hydroxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
PubChem CID52945134
Molecular FormulaC19H22F3N3O2S
Molecular Weight413.47 g/mol
Exact Mass413.14
IUPAC NameN-[3-(hydroxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
SMILESO=C(Cn1nc(C(F)(F)F)c2c1CCCC2)Nc1sc2c(c1CO)CCCC2
InChIInChI=1S/C19H22F3N3O2S/c20-19(21,22)17-12-6-1-3-7-14(12)25(24-17)9-16(27)23-18-13(10-26)11-5-2-4-8-15(11)28-18/h26H,1-10H2,(H,23,27)
InChIKeyOYYUPNGZPHAMRV-UHFFFAOYSA-N
XLogP3.85
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-hydroxyethyl)-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 52941978
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide
CID 19527328
N-(1,1-dioxothiolan-3-yl)-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 59520491
1-[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid
CID 66875115
N-pyridin-2-yl-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
CID 58267378
N-(4-methyl-1,2,5-oxadiazol-3-yl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
CID 146141181
N-(2-hydroxyphenyl)-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide
CID 19527286
N-(4-acetylphenyl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
CID 1129689
N-[4-(hydroxymethyl)-3-pyridinyl]-2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetamide
CID 138016938
2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
CID 788042
N-(4-ethylphenyl)-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide
CID 19523622
N-cycloheptyl-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide
CID 19527311

Frequently Asked Questions

What is the IUPAC name of N-[3-(hydroxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide?
The IUPAC name of N-[3-(hydroxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide (CID 52945134) is N-[3-(hydroxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide.
What is the SMILES notation for N-[3-(hydroxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide?
The canonical SMILES for N-[3-(hydroxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide is O=C(Cn1nc(C(F)(F)F)c2c1CCCC2)Nc1sc2c(c1CO)CCCC2.
What is the InChIKey of N-[3-(hydroxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide?
The InChIKey is OYYUPNGZPHAMRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N3O2S/c20-19(21,22)17-12-6-1-3-7-14(12)25(24-17)9-16(27)23-18-13(10-26)11-5-2-4-8-15(11)28-18/h26H,1-10H2,(H,23,27).
What are the key properties of N-[3-(hydroxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide?
N-[3-(hydroxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide has a molecular weight of 413.47 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(hydroxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide is sourced from PubChem (CID 52945134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).