3-[(2,4-difluorophenoxy)methyl]-N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]benzamide

C27H25F2N3O2 — CID 19346642

IUPAC3-[(2,4-difluorophenoxy)methyl]-N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]benzamide
SMILESCc1cccc(Cn2nc(C)c(NC(=O)c3cccc(COc4ccc(F)cc4F)c3)c2C)c1
InChIInChI=1S/C27H25F2N3O2/c1-17-6-4-7-20(12-17)15-32-19(3)26(18(2)31-32)30-27(33)22-9-5-8-21(13-22)16-34-25-11-10-23(28)14-24(25)29/h4-14H,15-16H2,1-3H3,(H,30,33)
InChIKeyOZKRZYQVKQWCKX-UHFFFAOYSA-N
MW461.51 g/mol
LogP5.97
Rot. Bonds7

About 3-[(2,4-difluorophenoxy)methyl]-N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]benzamide

3-[(2,4-difluorophenoxy)methyl]-N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]benzamide (PubChem CID 19346642) has the molecular formula C27H25F2N3O2 and a molecular weight of 461.51 g/mol. Its IUPAC name is 3-[(2,4-difluorophenoxy)methyl]-N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]benzamide.

Molecular Properties

Compound Name3-[(2,4-difluorophenoxy)methyl]-N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]benzamide
PubChem CID19346642
Molecular FormulaC27H25F2N3O2
Molecular Weight461.51 g/mol
Exact Mass461.19
IUPAC Name3-[(2,4-difluorophenoxy)methyl]-N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]benzamide
SMILESCc1cccc(Cn2nc(C)c(NC(=O)c3cccc(COc4ccc(F)cc4F)c3)c2C)c1
InChIInChI=1S/C27H25F2N3O2/c1-17-6-4-7-20(12-17)15-32-19(3)26(18(2)31-32)30-27(33)22-9-5-8-21(13-22)16-34-25-11-10-23(28)14-24(25)29/h4-14H,15-16H2,1-3H3,(H,30,33)
InChIKeyOZKRZYQVKQWCKX-UHFFFAOYSA-N
XLogP5.97
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.51
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(2,4-difluorophenoxy)methyl]benzamide
CID 19337736
N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(2,4-difluorophenoxy)methyl]benzamide
CID 19335561
3-[(4-chloro-2-methylphenoxy)methyl]-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]benzamide
CID 19338003
3-[(4-ethoxyphenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 19409671
N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(4-propan-2-ylphenoxy)methyl]benzamide
CID 19404180
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-[(2,4-difluorophenoxy)methyl]thiophene-2-carboxamide
CID 19469648
5-[(2,4-difluorophenoxy)methyl]-N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]furan-2-carboxamide
CID 19453233
N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(2,4,6-trichlorophenoxy)methyl]benzamide
CID 19409698
3-[(2-bromophenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 19411839
3-chloro-N-[1-[(2,4-difluorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 35525665
3-(difluoromethoxy)-N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]benzamide
CID 19346556
4-fluoro-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 19405943

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-difluorophenoxy)methyl]-N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]benzamide?
The IUPAC name of 3-[(2,4-difluorophenoxy)methyl]-N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]benzamide (CID 19346642) is 3-[(2,4-difluorophenoxy)methyl]-N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]benzamide.
What is the SMILES notation for 3-[(2,4-difluorophenoxy)methyl]-N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]benzamide?
The canonical SMILES for 3-[(2,4-difluorophenoxy)methyl]-N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]benzamide is Cc1cccc(Cn2nc(C)c(NC(=O)c3cccc(COc4ccc(F)cc4F)c3)c2C)c1.
What is the InChIKey of 3-[(2,4-difluorophenoxy)methyl]-N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]benzamide?
The InChIKey is OZKRZYQVKQWCKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2N3O2/c1-17-6-4-7-20(12-17)15-32-19(3)26(18(2)31-32)30-27(33)22-9-5-8-21(13-22)16-34-25-11-10-23(28)14-24(25)29/h4-14H,15-16H2,1-3H3,(H,30,33).
What are the key properties of 3-[(2,4-difluorophenoxy)methyl]-N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]benzamide?
3-[(2,4-difluorophenoxy)methyl]-N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]benzamide has a molecular weight of 461.51 g/mol, XLogP of 5.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-difluorophenoxy)methyl]-N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]benzamide is sourced from PubChem (CID 19346642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).