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

C27H26FN3O2 — CID 19407906

IUPACN-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-4-[(4-fluorophenoxy)methyl]benzamide
SMILESCc1ccccc1Cn1nc(C)c(NC(=O)c2ccc(COc3ccc(F)cc3)cc2)c1C
InChIInChI=1S/C27H26FN3O2/c1-18-6-4-5-7-23(18)16-31-20(3)26(19(2)30-31)29-27(32)22-10-8-21(9-11-22)17-33-25-14-12-24(28)13-15-25/h4-15H,16-17H2,1-3H3,(H,29,32)
InChIKeyIYUOWWDLQYRHCI-UHFFFAOYSA-N
MW443.52 g/mol
LogP5.83
Rot. Bonds7

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

N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-4-[(4-fluorophenoxy)methyl]benzamide (PubChem CID 19407906) has the molecular formula C27H26FN3O2 and a molecular weight of 443.52 g/mol. Its IUPAC name is N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-4-[(4-fluorophenoxy)methyl]benzamide.

Molecular Properties

Compound NameN-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-4-[(4-fluorophenoxy)methyl]benzamide
PubChem CID19407906
Molecular FormulaC27H26FN3O2
Molecular Weight443.52 g/mol
Exact Mass443.20
IUPAC NameN-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-4-[(4-fluorophenoxy)methyl]benzamide
SMILESCc1ccccc1Cn1nc(C)c(NC(=O)c2ccc(COc3ccc(F)cc3)cc2)c1C
InChIInChI=1S/C27H26FN3O2/c1-18-6-4-5-7-23(18)16-31-20(3)26(19(2)30-31)29-27(32)22-10-8-21(9-11-22)17-33-25-14-12-24(28)13-15-25/h4-15H,16-17H2,1-3H3,(H,29,32)
InChIKeyIYUOWWDLQYRHCI-UHFFFAOYSA-N
XLogP5.83
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.52
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]benzamide
CID 19407916
4-[(4-fluorophenoxy)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]benzamide
CID 19284891
4-[(2-chloro-5-methylphenoxy)methyl]-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]benzamide
CID 19407907
N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(2,6-dimethylphenoxy)methyl]benzamide
CID 19335565
methyl 2-[[4-[[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate
CID 19406772
5-[(4-tert-butylphenoxy)methyl]-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]furan-2-carboxamide
CID 19450737
N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-methoxybenzamide
CID 19409659
methyl 2-[[4-[[5-[(4-fluorophenoxy)methyl]furan-2-carbonyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate
CID 19406610
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 29097450
3-[(4-ethoxyphenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 19409671
4-[(4-chlorophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 19337759
N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3,5-dimethoxybenzamide
CID 19407877

Frequently Asked Questions

What is the IUPAC name of N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-4-[(4-fluorophenoxy)methyl]benzamide?
The IUPAC name of N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-4-[(4-fluorophenoxy)methyl]benzamide (CID 19407906) is N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-4-[(4-fluorophenoxy)methyl]benzamide.
What is the SMILES notation for N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-4-[(4-fluorophenoxy)methyl]benzamide?
The canonical SMILES for N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-4-[(4-fluorophenoxy)methyl]benzamide is Cc1ccccc1Cn1nc(C)c(NC(=O)c2ccc(COc3ccc(F)cc3)cc2)c1C.
What is the InChIKey of N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-4-[(4-fluorophenoxy)methyl]benzamide?
The InChIKey is IYUOWWDLQYRHCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O2/c1-18-6-4-5-7-23(18)16-31-20(3)26(19(2)30-31)29-27(32)22-10-8-21(9-11-22)17-33-25-14-12-24(28)13-15-25/h4-15H,16-17H2,1-3H3,(H,29,32).
What are the key properties of N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-4-[(4-fluorophenoxy)methyl]benzamide?
N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-4-[(4-fluorophenoxy)methyl]benzamide has a molecular weight of 443.52 g/mol, XLogP of 5.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-4-[(4-fluorophenoxy)methyl]benzamide is sourced from PubChem (CID 19407906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).