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

C30H29F3N4O3 — CID 134328837

IUPAC3-[[3,5-dimethyl-4-[[4-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]pyrazol-1-yl]methyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(Cn2nc(C)c(NC(=O)c3ccc(COc4ccc(C(F)(F)F)cc4C)cc3)c2C)c1
InChIInChI=1S/C30H29F3N4O3/c1-18-14-25(30(31,32)33)12-13-26(18)40-17-21-8-10-23(11-9-21)29(39)35-27-19(2)36-37(20(27)3)16-22-6-5-7-24(15-22)28(38)34-4/h5-15H,16-17H2,1-4H3,(H,34,38)(H,35,39)
InChIKeyNMHDKSLSIFCTKE-UHFFFAOYSA-N
MW550.58 g/mol
LogP6.07
Rot. Bonds8

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

3-[[3,5-dimethyl-4-[[4-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]pyrazol-1-yl]methyl]-N-methylbenzamide (PubChem CID 134328837) has the molecular formula C30H29F3N4O3 and a molecular weight of 550.58 g/mol. Its IUPAC name is 3-[[3,5-dimethyl-4-[[4-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]pyrazol-1-yl]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[[3,5-dimethyl-4-[[4-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]pyrazol-1-yl]methyl]-N-methylbenzamide
PubChem CID134328837
Molecular FormulaC30H29F3N4O3
Molecular Weight550.58 g/mol
Exact Mass550.22
IUPAC Name3-[[3,5-dimethyl-4-[[4-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]pyrazol-1-yl]methyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(Cn2nc(C)c(NC(=O)c3ccc(COc4ccc(C(F)(F)F)cc4C)cc3)c2C)c1
InChIInChI=1S/C30H29F3N4O3/c1-18-14-25(30(31,32)33)12-13-26(18)40-17-21-8-10-23(11-9-21)29(39)35-27-19(2)36-37(20(27)3)16-22-6-5-7-24(15-22)28(38)34-4/h5-15H,16-17H2,1-4H3,(H,34,38)(H,35,39)
InChIKeyNMHDKSLSIFCTKE-UHFFFAOYSA-N
XLogP6.07
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.58
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-(2-ethoxybenzyl)-1-(3-((2-(methylamino)ethylamino)methyl)phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 46880044
4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]-3-fluoro-N-hydroxybenzamide
CID 136645404
4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]-2-fluoro-N-hydroxybenzamide
CID 136985296
3-[(4-chlorophenoxy)methyl]-N-[3,5-dimethyl-1-(2,3,4,5,6-pentafluorobenzyl)-1H-pyrazol-4-yl]benzamide
CID 5075158
3-ethoxy-2-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]indazole-6-carboxamide
CID 11958687
1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(4-methylphenyl)methyl]-5-phenylpyrazole-3-carboxamide
CID 24982170
N-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazol-4-yl]-4-methoxybenzamide
CID 39854197
1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(4-methylphenyl)methyl]-3-phenylpyrazole-5-carboxamide
CID 42601313
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

Frequently Asked Questions

What is the IUPAC name of 3-[[3,5-dimethyl-4-[[4-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]pyrazol-1-yl]methyl]-N-methylbenzamide?
The IUPAC name of 3-[[3,5-dimethyl-4-[[4-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]pyrazol-1-yl]methyl]-N-methylbenzamide (CID 134328837) is 3-[[3,5-dimethyl-4-[[4-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]pyrazol-1-yl]methyl]-N-methylbenzamide.
What is the SMILES notation for 3-[[3,5-dimethyl-4-[[4-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]pyrazol-1-yl]methyl]-N-methylbenzamide?
The canonical SMILES for 3-[[3,5-dimethyl-4-[[4-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]pyrazol-1-yl]methyl]-N-methylbenzamide is CNC(=O)c1cccc(Cn2nc(C)c(NC(=O)c3ccc(COc4ccc(C(F)(F)F)cc4C)cc3)c2C)c1.
What is the InChIKey of 3-[[3,5-dimethyl-4-[[4-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]pyrazol-1-yl]methyl]-N-methylbenzamide?
The InChIKey is NMHDKSLSIFCTKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N4O3/c1-18-14-25(30(31,32)33)12-13-26(18)40-17-21-8-10-23(11-9-21)29(39)35-27-19(2)36-37(20(27)3)16-22-6-5-7-24(15-22)28(38)34-4/h5-15H,16-17H2,1-4H3,(H,34,38)(H,35,39).
What are the key properties of 3-[[3,5-dimethyl-4-[[4-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]pyrazol-1-yl]methyl]-N-methylbenzamide?
3-[[3,5-dimethyl-4-[[4-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]pyrazol-1-yl]methyl]-N-methylbenzamide has a molecular weight of 550.58 g/mol, XLogP of 6.07, 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-methyl-4-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]pyrazol-1-yl]methyl]-N-methylbenzamide is sourced from PubChem (CID 134328837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).