3-[[4-[[4-[(3-fluorophenoxy)methyl]benzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]-N-methylbenzamide

C28H27FN4O3 — CID 134328780

IUPAC3-[[4-[[4-[(3-fluorophenoxy)methyl]benzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(Cn2nc(C)c(NC(=O)c3ccc(COc4cccc(F)c4)cc3)c2C)c1
InChIInChI=1S/C28H27FN4O3/c1-18-26(19(2)33(32-18)16-21-6-4-7-23(14-21)27(34)30-3)31-28(35)22-12-10-20(11-13-22)17-36-25-9-5-8-24(29)15-25/h4-15H,16-17H2,1-3H3,(H,30,34)(H,31,35)
InChIKeyWCVANSAFCOZMJL-UHFFFAOYSA-N
MW486.55 g/mol
LogP4.88
Rot. Bonds8

About 3-[[4-[[4-[(3-fluorophenoxy)methyl]benzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]-N-methylbenzamide

3-[[4-[[4-[(3-fluorophenoxy)methyl]benzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]-N-methylbenzamide (PubChem CID 134328780) has the molecular formula C28H27FN4O3 and a molecular weight of 486.55 g/mol. Its IUPAC name is 3-[[4-[[4-[(3-fluorophenoxy)methyl]benzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[[4-[[4-[(3-fluorophenoxy)methyl]benzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]-N-methylbenzamide
PubChem CID134328780
Molecular FormulaC28H27FN4O3
Molecular Weight486.55 g/mol
Exact Mass486.21
IUPAC Name3-[[4-[[4-[(3-fluorophenoxy)methyl]benzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(Cn2nc(C)c(NC(=O)c3ccc(COc4cccc(F)c4)cc3)c2C)c1
InChIInChI=1S/C28H27FN4O3/c1-18-26(19(2)33(32-18)16-21-6-4-7-23(14-21)27(34)30-3)31-28(35)22-12-10-20(11-13-22)17-36-25-9-5-8-24(29)15-25/h4-15H,16-17H2,1-3H3,(H,30,34)(H,31,35)
InChIKeyWCVANSAFCOZMJL-UHFFFAOYSA-N
XLogP4.88
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.55
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[4-[(3-fluorophenoxy)methyl]benzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]-N-methylbenzamide?
The IUPAC name of 3-[[4-[[4-[(3-fluorophenoxy)methyl]benzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]-N-methylbenzamide (CID 134328780) is 3-[[4-[[4-[(3-fluorophenoxy)methyl]benzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]-N-methylbenzamide.
What is the SMILES notation for 3-[[4-[[4-[(3-fluorophenoxy)methyl]benzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]-N-methylbenzamide?
The canonical SMILES for 3-[[4-[[4-[(3-fluorophenoxy)methyl]benzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]-N-methylbenzamide is CNC(=O)c1cccc(Cn2nc(C)c(NC(=O)c3ccc(COc4cccc(F)c4)cc3)c2C)c1.
What is the InChIKey of 3-[[4-[[4-[(3-fluorophenoxy)methyl]benzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]-N-methylbenzamide?
The InChIKey is WCVANSAFCOZMJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN4O3/c1-18-26(19(2)33(32-18)16-21-6-4-7-23(14-21)27(34)30-3)31-28(35)22-12-10-20(11-13-22)17-36-25-9-5-8-24(29)15-25/h4-15H,16-17H2,1-3H3,(H,30,34)(H,31,35).
What are the key properties of 3-[[4-[[4-[(3-fluorophenoxy)methyl]benzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]-N-methylbenzamide?
3-[[4-[[4-[(3-fluorophenoxy)methyl]benzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]-N-methylbenzamide has a molecular weight of 486.55 g/mol, XLogP of 4.88, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[4-[(3-fluorophenoxy)methyl]benzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]-N-methylbenzamide is sourced from PubChem (CID 134328780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).