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

C21H25F3N4O3S — CID 52941978

IUPACN-(2-hydroxyethyl)-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESO=C(Cn1nc(C(F)(F)F)c2c1CCCC2)Nc1sc2c(c1C(=O)NCCO)CCCC2
InChIInChI=1S/C21H25F3N4O3S/c22-21(23,24)18-12-5-1-3-7-14(12)28(27-18)11-16(30)26-20-17(19(31)25-9-10-29)13-6-2-4-8-15(13)32-20/h29H,1-11H2,(H,25,31)(H,26,30)
InChIKeyBBJJLHUUFOUKDR-UHFFFAOYSA-N
MW470.52 g/mol
LogP3.08
Rot. Bonds6

About 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

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 (PubChem CID 52941978) has the molecular formula C21H25F3N4O3S and a molecular weight of 470.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID52941978
Molecular FormulaC21H25F3N4O3S
Molecular Weight470.52 g/mol
Exact Mass470.16
IUPAC NameN-(2-hydroxyethyl)-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESO=C(Cn1nc(C(F)(F)F)c2c1CCCC2)Nc1sc2c(c1C(=O)NCCO)CCCC2
InChIInChI=1S/C21H25F3N4O3S/c22-21(23,24)18-12-5-1-3-7-14(12)28(27-18)11-16(30)26-20-17(19(31)25-9-10-29)13-6-2-4-8-15(13)32-20/h29H,1-11H2,(H,25,31)(H,26,30)
InChIKeyBBJJLHUUFOUKDR-UHFFFAOYSA-N
XLogP3.08
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.52
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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
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
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-(2-hydroxyethyl)-2-[[2-[4-[(2,2,2-trifluoroethylamino)methyl]-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 59520490
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-methyl-2-[[2-[3-(trifluoromethyl)pyrazolo[4,3-c]pyridin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 59520522
N-pyridin-2-yl-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
CID 58267378
2-O-ethyl 4-O-propan-2-yl 3-methyl-5-[[2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetyl]amino]thiophene-2,4-dicarboxylate
CID 19523628
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
4-[[2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetyl]amino]butanoyl chloride
CID 19523661

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(Cn1nc(C(F)(F)F)c2c1CCCC2)Nc1sc2c(c1C(=O)NCCO)CCCC2.
What is the InChIKey of 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?
The InChIKey is BBJJLHUUFOUKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N4O3S/c22-21(23,24)18-12-5-1-3-7-14(12)28(27-18)11-16(30)26-20-17(19(31)25-9-10-29)13-6-2-4-8-15(13)32-20/h29H,1-11H2,(H,25,31)(H,26,30).
What are the key properties of 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?
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 has a molecular weight of 470.52 g/mol, XLogP of 3.08, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 52941978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).