N-[4-[[3-(1,3-benzodioxol-5-yl)-5-methylpyrazol-1-yl]methyl]cyclohexyl]-2-chloro-5-(trifluoromethyl)benzamide

C26H25ClF3N3O3 — CID 67364197

IUPACN-[4-[[3-(1,3-benzodioxol-5-yl)-5-methylpyrazol-1-yl]methyl]cyclohexyl]-2-chloro-5-(trifluoromethyl)benzamide
SMILESCc1cc(-c2ccc3c(c2)OCO3)nn1CC1CCC(NC(=O)c2cc(C(F)(F)F)ccc2Cl)CC1
InChIInChI=1S/C26H25ClF3N3O3/c1-15-10-22(17-4-9-23-24(11-17)36-14-35-23)32-33(15)13-16-2-6-19(7-3-16)31-25(34)20-12-18(26(28,29)30)5-8-21(20)27/h4-5,8-12,16,19H,2-3,6-7,13-14H2,1H3,(H,31,34)
InChIKeyZXYCVPWDDSAHKJ-UHFFFAOYSA-N
MW519.95 g/mol
LogP6.25
Rot. Bonds5

About N-[4-[[3-(1,3-benzodioxol-5-yl)-5-methylpyrazol-1-yl]methyl]cyclohexyl]-2-chloro-5-(trifluoromethyl)benzamide

N-[4-[[3-(1,3-benzodioxol-5-yl)-5-methylpyrazol-1-yl]methyl]cyclohexyl]-2-chloro-5-(trifluoromethyl)benzamide (PubChem CID 67364197) has the molecular formula C26H25ClF3N3O3 and a molecular weight of 519.95 g/mol. Its IUPAC name is N-[4-[[3-(1,3-benzodioxol-5-yl)-5-methylpyrazol-1-yl]methyl]cyclohexyl]-2-chloro-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-[[3-(1,3-benzodioxol-5-yl)-5-methylpyrazol-1-yl]methyl]cyclohexyl]-2-chloro-5-(trifluoromethyl)benzamide
PubChem CID67364197
Molecular FormulaC26H25ClF3N3O3
Molecular Weight519.95 g/mol
Exact Mass519.15
IUPAC NameN-[4-[[3-(1,3-benzodioxol-5-yl)-5-methylpyrazol-1-yl]methyl]cyclohexyl]-2-chloro-5-(trifluoromethyl)benzamide
SMILESCc1cc(-c2ccc3c(c2)OCO3)nn1CC1CCC(NC(=O)c2cc(C(F)(F)F)ccc2Cl)CC1
InChIInChI=1S/C26H25ClF3N3O3/c1-15-10-22(17-4-9-23-24(11-17)36-14-35-23)32-33(15)13-16-2-6-19(7-3-16)31-25(34)20-12-18(26(28,29)30)5-8-21(20)27/h4-5,8-12,16,19H,2-3,6-7,13-14H2,1H3,(H,31,34)
InChIKeyZXYCVPWDDSAHKJ-UHFFFAOYSA-N
XLogP6.25
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.95
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,3-benzodioxol-5-yl)-N-[[1-(3-chloro-4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]propanamide
CID 156019417
2-(1,3-benzodioxol-5-yl)-N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]propanamide
CID 156021796
Trans-2-Chloro-N-{4-[3-(4-methoxy-phenyl)-5-methyl-pyrazol-1-ylmethyl]-cyclohexyl}-5-trifluoromethyl-benzamide
CID 53357409
2-chloro-5-[(11R)-4-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]-11-methyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carbonyl]benzonitrile
CID 167099617
2-chloro-5-[(11R)-4-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]-11-methyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carbonyl]benzonitrile
CID 168664441
N-(1,3-benzodioxol-5-ylmethyl)-1-(3-chlorophenyl)-3-(2-fluorophenyl)pyrazole-5-carboxamide
CID 3938292
3-(2H-1,3-Benzodioxol-5-YL)-4-[4-(2-chlorobenzamido)phenyl]-1-(4-fluorophenyl)-1H-pyrazol-5-YL acetate
CID 46013685
2-[2-(1,3-benzodioxol-5-yl)-4-oxopyrazolo[1,5-a]pyrazin-5(4H)-yl]-N-(3-chlorophenyl)acetamide
CID 50795738
2-(1,3-benzodioxol-5-yl)-5-(2-chloro-6-fluorobenzyl)pyrazolo[1,5-a]pyrazin-4(5H)-one
CID 53332201
N-[1-(2-chloro-6-fluorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide
CID 3543173
2-chloro-N-[4-[[3-(4-methoxyphenyl)pyrazol-1-yl]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
CID 58317271
2-chloro-N-[4-[[[4-(3,4-dimethoxyphenyl)-2,5-dimethylpyrazol-3-yl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
CID 58317398

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-(1,3-benzodioxol-5-yl)-5-methylpyrazol-1-yl]methyl]cyclohexyl]-2-chloro-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-[[3-(1,3-benzodioxol-5-yl)-5-methylpyrazol-1-yl]methyl]cyclohexyl]-2-chloro-5-(trifluoromethyl)benzamide (CID 67364197) is N-[4-[[3-(1,3-benzodioxol-5-yl)-5-methylpyrazol-1-yl]methyl]cyclohexyl]-2-chloro-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-[[3-(1,3-benzodioxol-5-yl)-5-methylpyrazol-1-yl]methyl]cyclohexyl]-2-chloro-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-[[3-(1,3-benzodioxol-5-yl)-5-methylpyrazol-1-yl]methyl]cyclohexyl]-2-chloro-5-(trifluoromethyl)benzamide is Cc1cc(-c2ccc3c(c2)OCO3)nn1CC1CCC(NC(=O)c2cc(C(F)(F)F)ccc2Cl)CC1.
What is the InChIKey of N-[4-[[3-(1,3-benzodioxol-5-yl)-5-methylpyrazol-1-yl]methyl]cyclohexyl]-2-chloro-5-(trifluoromethyl)benzamide?
The InChIKey is ZXYCVPWDDSAHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF3N3O3/c1-15-10-22(17-4-9-23-24(11-17)36-14-35-23)32-33(15)13-16-2-6-19(7-3-16)31-25(34)20-12-18(26(28,29)30)5-8-21(20)27/h4-5,8-12,16,19H,2-3,6-7,13-14H2,1H3,(H,31,34).
What are the key properties of N-[4-[[3-(1,3-benzodioxol-5-yl)-5-methylpyrazol-1-yl]methyl]cyclohexyl]-2-chloro-5-(trifluoromethyl)benzamide?
N-[4-[[3-(1,3-benzodioxol-5-yl)-5-methylpyrazol-1-yl]methyl]cyclohexyl]-2-chloro-5-(trifluoromethyl)benzamide has a molecular weight of 519.95 g/mol, XLogP of 6.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-(1,3-benzodioxol-5-yl)-5-methylpyrazol-1-yl]methyl]cyclohexyl]-2-chloro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 67364197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).