N-[4-chloro-2-(trifluoromethoxy)phenyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide

C17H14ClF6N3O2 — CID 87187053

IUPACN-[4-chloro-2-(trifluoromethoxy)phenyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
SMILESO=C(Cn1nc(C(F)(F)F)c2c1CCCC2)Nc1ccc(Cl)cc1OC(F)(F)F
InChIInChI=1S/C17H14ClF6N3O2/c18-9-5-6-11(13(7-9)29-17(22,23)24)25-14(28)8-27-12-4-2-1-3-10(12)15(26-27)16(19,20)21/h5-7H,1-4,8H2,(H,25,28)
InChIKeyMEBKYRYBBJODKZ-UHFFFAOYSA-N
MW441.76 g/mol
LogP4.97
Rot. Bonds4

About N-[4-chloro-2-(trifluoromethoxy)phenyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide

N-[4-chloro-2-(trifluoromethoxy)phenyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide (PubChem CID 87187053) has the molecular formula C17H14ClF6N3O2 and a molecular weight of 441.76 g/mol. Its IUPAC name is N-[4-chloro-2-(trifluoromethoxy)phenyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[4-chloro-2-(trifluoromethoxy)phenyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
PubChem CID87187053
Molecular FormulaC17H14ClF6N3O2
Molecular Weight441.76 g/mol
Exact Mass441.07
IUPAC NameN-[4-chloro-2-(trifluoromethoxy)phenyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
SMILESO=C(Cn1nc(C(F)(F)F)c2c1CCCC2)Nc1ccc(Cl)cc1OC(F)(F)F
InChIInChI=1S/C17H14ClF6N3O2/c18-9-5-6-11(13(7-9)29-17(22,23)24)25-14(28)8-27-12-4-2-1-3-10(12)15(26-27)16(19,20)21/h5-7H,1-4,8H2,(H,25,28)
InChIKeyMEBKYRYBBJODKZ-UHFFFAOYSA-N
XLogP4.97
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.76
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,5-dichlorophenyl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
CID 1129682
N-(5-chloro-2-methoxyphenyl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
CID 1129711
N-(5-chloro-2-hydroxyphenyl)-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide
CID 19527312
N-(2-hydroxyphenyl)-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide
CID 19527286
N-(3-chloro-4-methoxyphenyl)-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide
CID 2242183
N-[1-(4-chlorophenyl)ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
CID 67203700
N-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide
CID 19523743
N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide
CID 19527309
N-pyridin-2-yl-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
CID 58267378
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
N-(2-nitrophenyl)-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide
CID 19523730

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(trifluoromethoxy)phenyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide?
The IUPAC name of N-[4-chloro-2-(trifluoromethoxy)phenyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide (CID 87187053) is N-[4-chloro-2-(trifluoromethoxy)phenyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide.
What is the SMILES notation for N-[4-chloro-2-(trifluoromethoxy)phenyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide?
The canonical SMILES for N-[4-chloro-2-(trifluoromethoxy)phenyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide is O=C(Cn1nc(C(F)(F)F)c2c1CCCC2)Nc1ccc(Cl)cc1OC(F)(F)F.
What is the InChIKey of N-[4-chloro-2-(trifluoromethoxy)phenyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide?
The InChIKey is MEBKYRYBBJODKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF6N3O2/c18-9-5-6-11(13(7-9)29-17(22,23)24)25-14(28)8-27-12-4-2-1-3-10(12)15(26-27)16(19,20)21/h5-7H,1-4,8H2,(H,25,28).
What are the key properties of N-[4-chloro-2-(trifluoromethoxy)phenyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide?
N-[4-chloro-2-(trifluoromethoxy)phenyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide has a molecular weight of 441.76 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-(trifluoromethoxy)phenyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide is sourced from PubChem (CID 87187053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).