N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide

C19H20F3N3O3 — CID 19527325

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide
SMILESO=C(Cn1nc(C(F)(F)F)c2c1CCCCC2)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C19H20F3N3O3/c20-19(21,22)18-13-4-2-1-3-5-14(13)25(24-18)11-17(26)23-12-6-7-15-16(10-12)28-9-8-27-15/h6-7,10H,1-5,8-9,11H2,(H,23,26)
InChIKeyGDAWRTQXPFLKDZ-UHFFFAOYSA-N
MW395.38 g/mol
LogP3.58
Rot. Bonds3

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide (PubChem CID 19527325) has the molecular formula C19H20F3N3O3 and a molecular weight of 395.38 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide
PubChem CID19527325
Molecular FormulaC19H20F3N3O3
Molecular Weight395.38 g/mol
Exact Mass395.15
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide
SMILESO=C(Cn1nc(C(F)(F)F)c2c1CCCCC2)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C19H20F3N3O3/c20-19(21,22)18-13-4-2-1-3-5-14(13)25(24-18)11-17(26)23-12-6-7-15-16(10-12)28-9-8-27-15/h6-7,10H,1-5,8-9,11H2,(H,23,26)
InChIKeyGDAWRTQXPFLKDZ-UHFFFAOYSA-N
XLogP3.58
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.38
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-chloro-4-methoxyphenyl)-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide
CID 2242183
N-(6-propyl-1,3-benzodioxol-5-yl)-2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetamide
CID 46968230
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19530768
N-(2-ethylpyrimidin-5-yl)-2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetamide
CID 138016921
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-piperidin-1-ylacetamide chloride
CID 21228925
3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 19550163
N-(5-chloro-2-methoxyphenyl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
CID 1129711
1-ethyl-N,N-dimethyl-4-[[2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetyl]amino]pyrazole-5-carboxamide
CID 19523854
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(trifluoromethyl)azetidin-1-yl]acetamide
CID 163357043
methyl 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetate
CID 788041
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
2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 19520265

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide (CID 19527325) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide is O=C(Cn1nc(C(F)(F)F)c2c1CCCCC2)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide?
The InChIKey is GDAWRTQXPFLKDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3O3/c20-19(21,22)18-13-4-2-1-3-5-14(13)25(24-18)11-17(26)23-12-6-7-15-16(10-12)28-9-8-27-15/h6-7,10H,1-5,8-9,11H2,(H,23,26).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide has a molecular weight of 395.38 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide is sourced from PubChem (CID 19527325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).