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

C18H19ClF3N3O2 — CID 2242183

IUPACN-(3-chloro-4-methoxyphenyl)-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide
SMILESCOc1ccc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCCCC3)cc1Cl
InChIInChI=1S/C18H19ClF3N3O2/c1-27-15-8-7-11(9-13(15)19)23-16(26)10-25-14-6-4-2-3-5-12(14)17(24-25)18(20,21)22/h7-9H,2-6,10H2,1H3,(H,23,26)
InChIKeyAZKMECJZBOOLFV-UHFFFAOYSA-N
MW401.82 g/mol
LogP4.47
Rot. Bonds4

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

N-(3-chloro-4-methoxyphenyl)-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide (PubChem CID 2242183) has the molecular formula C18H19ClF3N3O2 and a molecular weight of 401.82 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-methoxyphenyl)-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide
PubChem CID2242183
Molecular FormulaC18H19ClF3N3O2
Molecular Weight401.82 g/mol
Exact Mass401.11
IUPAC NameN-(3-chloro-4-methoxyphenyl)-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide
SMILESCOc1ccc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCCCC3)cc1Cl
InChIInChI=1S/C18H19ClF3N3O2/c1-27-15-8-7-11(9-13(15)19)23-16(26)10-25-14-6-4-2-3-5-12(14)17(24-25)18(20,21)22/h7-9H,2-6,10H2,1H3,(H,23,26)
InChIKeyAZKMECJZBOOLFV-UHFFFAOYSA-N
XLogP4.47
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.82
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(5-chloro-2-methoxyphenyl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
CID 1129711
N-(4-acetylphenyl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
CID 1129689
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
N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide
CID 19523706
N-(2-hydroxyphenyl)-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide
CID 19527286
methyl 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetate
CID 788041
N-(2-ethylpyrimidin-5-yl)-2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetamide
CID 138016921
N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
CID 58267537
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-[(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
N-(5-chloro-2-methoxyphenyl)-2-[6-(2-hydroxyethyl)-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-1-yl]acetamide
CID 66874412
N-(3-chloro-4-methoxyphenyl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetamide
CID 17476856

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide?
The IUPAC name of N-(3-chloro-4-methoxyphenyl)-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide (CID 2242183) is N-(3-chloro-4-methoxyphenyl)-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide.
What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide?
The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide is COc1ccc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCCCC3)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide?
The InChIKey is AZKMECJZBOOLFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClF3N3O2/c1-27-15-8-7-11(9-13(15)19)23-16(26)10-25-14-6-4-2-3-5-12(14)17(24-25)18(20,21)22/h7-9H,2-6,10H2,1H3,(H,23,26).
What are the key properties of N-(3-chloro-4-methoxyphenyl)-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide?
N-(3-chloro-4-methoxyphenyl)-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide has a molecular weight of 401.82 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxyphenyl)-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide is sourced from PubChem (CID 2242183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).