N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-[2-(2-fluoroanilino)-2-oxoethoxy]-N-methylbenzamide

C28H27FN4O3 — CID 55363725

IUPACN-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-[2-(2-fluoroanilino)-2-oxoethoxy]-N-methylbenzamide
SMILESCc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)c1ccccc1OCC(=O)Nc1ccccc1F
InChIInChI=1S/C28H27FN4O3/c1-19-23(20(2)33(31-19)21-11-5-4-6-12-21)17-32(3)28(35)22-13-7-10-16-26(22)36-18-27(34)30-25-15-9-8-14-24(25)29/h4-16H,17-18H2,1-3H3,(H,30,34)
InChIKeySOXRSPSUWLIBTA-UHFFFAOYSA-N
MW486.55 g/mol
LogP4.92
Rot. Bonds8

About N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-[2-(2-fluoroanilino)-2-oxoethoxy]-N-methylbenzamide

N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-[2-(2-fluoroanilino)-2-oxoethoxy]-N-methylbenzamide (PubChem CID 55363725) has the molecular formula C28H27FN4O3 and a molecular weight of 486.55 g/mol. Its IUPAC name is N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-[2-(2-fluoroanilino)-2-oxoethoxy]-N-methylbenzamide.

Molecular Properties

Compound NameN-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-[2-(2-fluoroanilino)-2-oxoethoxy]-N-methylbenzamide
PubChem CID55363725
Molecular FormulaC28H27FN4O3
Molecular Weight486.55 g/mol
Exact Mass486.21
IUPAC NameN-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-[2-(2-fluoroanilino)-2-oxoethoxy]-N-methylbenzamide
SMILESCc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)c1ccccc1OCC(=O)Nc1ccccc1F
InChIInChI=1S/C28H27FN4O3/c1-19-23(20(2)33(31-19)21-11-5-4-6-12-21)17-32(3)28(35)22-13-7-10-16-26(22)36-18-27(34)30-25-15-9-8-14-24(25)29/h4-16H,17-18H2,1-3H3,(H,30,34)
InChIKeySOXRSPSUWLIBTA-UHFFFAOYSA-N
XLogP4.92
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.55
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-[2-(2-fluoroanilino)-2-oxoethoxy]-N-methylbenzamide?
The IUPAC name of N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-[2-(2-fluoroanilino)-2-oxoethoxy]-N-methylbenzamide (CID 55363725) is N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-[2-(2-fluoroanilino)-2-oxoethoxy]-N-methylbenzamide.
What is the SMILES notation for N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-[2-(2-fluoroanilino)-2-oxoethoxy]-N-methylbenzamide?
The canonical SMILES for N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-[2-(2-fluoroanilino)-2-oxoethoxy]-N-methylbenzamide is Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)c1ccccc1OCC(=O)Nc1ccccc1F.
What is the InChIKey of N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-[2-(2-fluoroanilino)-2-oxoethoxy]-N-methylbenzamide?
The InChIKey is SOXRSPSUWLIBTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN4O3/c1-19-23(20(2)33(31-19)21-11-5-4-6-12-21)17-32(3)28(35)22-13-7-10-16-26(22)36-18-27(34)30-25-15-9-8-14-24(25)29/h4-16H,17-18H2,1-3H3,(H,30,34).
What are the key properties of N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-[2-(2-fluoroanilino)-2-oxoethoxy]-N-methylbenzamide?
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-[2-(2-fluoroanilino)-2-oxoethoxy]-N-methylbenzamide has a molecular weight of 486.55 g/mol, XLogP of 4.92, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-[2-(2-fluoroanilino)-2-oxoethoxy]-N-methylbenzamide is sourced from PubChem (CID 55363725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).