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

C21H23F3N6O — CID 19523752

IUPACN-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide
SMILESCc1ccc(Cn2cnc(NC(=O)Cn3nc(C(F)(F)F)c4c3CCCCC4)n2)cc1
InChIInChI=1S/C21H23F3N6O/c1-14-7-9-15(10-8-14)11-29-13-25-20(28-29)26-18(31)12-30-17-6-4-2-3-5-16(17)19(27-30)21(22,23)24/h7-10,13H,2-6,11-12H2,1H3,(H,26,28,31)
InChIKeyXGZMASYMJPLWQY-UHFFFAOYSA-N
MW432.45 g/mol
LogP3.76
Rot. Bonds5

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

N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide (PubChem CID 19523752) has the molecular formula C21H23F3N6O and a molecular weight of 432.45 g/mol. Its IUPAC name is N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide
PubChem CID19523752
Molecular FormulaC21H23F3N6O
Molecular Weight432.45 g/mol
Exact Mass432.19
IUPAC NameN-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide
SMILESCc1ccc(Cn2cnc(NC(=O)Cn3nc(C(F)(F)F)c4c3CCCCC4)n2)cc1
InChIInChI=1S/C21H23F3N6O/c1-14-7-9-15(10-8-14)11-29-13-25-20(28-29)26-18(31)12-30-17-6-4-2-3-5-16(17)19(27-30)21(22,23)24/h7-10,13H,2-6,11-12H2,1H3,(H,26,28,31)
InChIKeyXGZMASYMJPLWQY-UHFFFAOYSA-N
XLogP3.76
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-ethylphenyl)-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide
CID 19523622
N-pyridin-2-yl-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
CID 58267378
N-(2-ethylpyrimidin-5-yl)-2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetamide
CID 138016921
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-(5-chloro-2-hydroxyphenyl)-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide
CID 19527312
N-(4-methyl-1,2,5-oxadiazol-3-yl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
CID 146141181
N-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide
CID 19523787
N-(2,5-dichlorophenyl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
CID 1129682
N-(3-chloro-4-methoxyphenyl)-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide
CID 2242183
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-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-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide?
The IUPAC name of N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide (CID 19523752) is N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide.
What is the SMILES notation for N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide?
The canonical SMILES for N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide is Cc1ccc(Cn2cnc(NC(=O)Cn3nc(C(F)(F)F)c4c3CCCCC4)n2)cc1.
What is the InChIKey of N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide?
The InChIKey is XGZMASYMJPLWQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N6O/c1-14-7-9-15(10-8-14)11-29-13-25-20(28-29)26-18(31)12-30-17-6-4-2-3-5-16(17)19(27-30)21(22,23)24/h7-10,13H,2-6,11-12H2,1H3,(H,26,28,31).
What are the key properties of N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide?
N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide has a molecular weight of 432.45 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide is sourced from PubChem (CID 19523752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).