3-[[3,5-dimethyl-4-[[4-[[2-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]pyrazol-1-yl]methyl]-N-methylbenzamide

C29H27F3N4O3 — CID 134328757

IUPAC3-[[3,5-dimethyl-4-[[4-[[2-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]pyrazol-1-yl]methyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(Cn2nc(C)c(NC(=O)c3ccc(COc4ccccc4C(F)(F)F)cc3)c2C)c1
InChIInChI=1S/C29H27F3N4O3/c1-18-26(19(2)36(35-18)16-21-7-6-8-23(15-21)27(37)33-3)34-28(38)22-13-11-20(12-14-22)17-39-25-10-5-4-9-24(25)29(30,31)32/h4-15H,16-17H2,1-3H3,(H,33,37)(H,34,38)
InChIKeyVGCDGXCPAHICEI-UHFFFAOYSA-N
MW536.55 g/mol
LogP5.76
Rot. Bonds8

About 3-[[3,5-dimethyl-4-[[4-[[2-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]pyrazol-1-yl]methyl]-N-methylbenzamide

3-[[3,5-dimethyl-4-[[4-[[2-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]pyrazol-1-yl]methyl]-N-methylbenzamide (PubChem CID 134328757) has the molecular formula C29H27F3N4O3 and a molecular weight of 536.55 g/mol. Its IUPAC name is 3-[[3,5-dimethyl-4-[[4-[[2-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]pyrazol-1-yl]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[[3,5-dimethyl-4-[[4-[[2-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]pyrazol-1-yl]methyl]-N-methylbenzamide
PubChem CID134328757
Molecular FormulaC29H27F3N4O3
Molecular Weight536.55 g/mol
Exact Mass536.20
IUPAC Name3-[[3,5-dimethyl-4-[[4-[[2-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]pyrazol-1-yl]methyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(Cn2nc(C)c(NC(=O)c3ccc(COc4ccccc4C(F)(F)F)cc3)c2C)c1
InChIInChI=1S/C29H27F3N4O3/c1-18-26(19(2)36(35-18)16-21-7-6-8-23(15-21)27(37)33-3)34-28(38)22-13-11-20(12-14-22)17-39-25-10-5-4-9-24(25)29(30,31)32/h4-15H,16-17H2,1-3H3,(H,33,37)(H,34,38)
InChIKeyVGCDGXCPAHICEI-UHFFFAOYSA-N
XLogP5.76
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.55
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[3,5-dimethyl-4-[[4-[[2-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]pyrazol-1-yl]methyl]-N-methylbenzamide with MolForge

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Related Compounds

4-[(2-chlorophenoxy)methyl]-N-[3,5-dimethyl-1-(2,3,4,5,6-pentafluorobenzyl)-1H-pyrazol-4-yl]benzamide
CID 1767835
3-[(2-chlorophenoxy)methyl]-N-[3,5-dimethyl-1-(2,3,4,5,6-pentafluorobenzyl)-1H-pyrazol-4-yl]benzamide
CID 3325793
N-{4-[2-(4-Acetylpiperazin-1-yl)ethoxy]-3-(1-methyl-1H-pyrazol-5-yl)phenyl}-3-(trifluoromethyl)benzamide
CID 46833371
N-(2-ethoxybenzyl)-1-(3-((2-(methylamino)ethylamino)methyl)phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 46880044
3-[(4-chlorophenoxy)methyl]-N-[3,5-dimethyl-1-(2,3,4,5,6-pentafluorobenzyl)-1H-pyrazol-4-yl]benzamide
CID 5075158
4-[(2,5-dichlorophenoxy)methyl]-N-[3,5-dimethyl-1-(2,3,4,5,6-pentafluorobenzyl)-1H-pyrazol-4-yl]benzamide
CID 5075159
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-butyl-3-ethoxyindazole-6-carboxamide
CID 11958395
N-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazol-4-yl]-4-methoxybenzamide
CID 39854197
4-(hydroxymethyl)-1,5-diphenyl-N-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrazole-3-carboxamide
CID 145964120
1-benzyl-4-(difluoromethyl)-5-phenyl-N-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrazole-3-carboxamide
CID 145964488
4-(difluoromethyl)-1-methyl-5-phenyl-N-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrazole-3-carboxamide
CID 145965039
1,5-diphenyl-N-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrazole-3-carboxamide
CID 145965539

Frequently Asked Questions

What is the IUPAC name of 3-[[3,5-dimethyl-4-[[4-[[2-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]pyrazol-1-yl]methyl]-N-methylbenzamide?
The IUPAC name of 3-[[3,5-dimethyl-4-[[4-[[2-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]pyrazol-1-yl]methyl]-N-methylbenzamide (CID 134328757) is 3-[[3,5-dimethyl-4-[[4-[[2-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]pyrazol-1-yl]methyl]-N-methylbenzamide.
What is the SMILES notation for 3-[[3,5-dimethyl-4-[[4-[[2-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]pyrazol-1-yl]methyl]-N-methylbenzamide?
The canonical SMILES for 3-[[3,5-dimethyl-4-[[4-[[2-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]pyrazol-1-yl]methyl]-N-methylbenzamide is CNC(=O)c1cccc(Cn2nc(C)c(NC(=O)c3ccc(COc4ccccc4C(F)(F)F)cc3)c2C)c1.
What is the InChIKey of 3-[[3,5-dimethyl-4-[[4-[[2-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]pyrazol-1-yl]methyl]-N-methylbenzamide?
The InChIKey is VGCDGXCPAHICEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N4O3/c1-18-26(19(2)36(35-18)16-21-7-6-8-23(15-21)27(37)33-3)34-28(38)22-13-11-20(12-14-22)17-39-25-10-5-4-9-24(25)29(30,31)32/h4-15H,16-17H2,1-3H3,(H,33,37)(H,34,38).
What are the key properties of 3-[[3,5-dimethyl-4-[[4-[[2-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]pyrazol-1-yl]methyl]-N-methylbenzamide?
3-[[3,5-dimethyl-4-[[4-[[2-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]pyrazol-1-yl]methyl]-N-methylbenzamide has a molecular weight of 536.55 g/mol, XLogP of 5.76, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3,5-dimethyl-4-[[4-[[2-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]pyrazol-1-yl]methyl]-N-methylbenzamide is sourced from PubChem (CID 134328757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).