methyl 3-[benzyl(formyl)amino]-2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-phenylpropanoate

C24H23F3N4O4 — CID 58831457

IUPACmethyl 3-[benzyl(formyl)amino]-2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-phenylpropanoate
SMILESCOC(=O)C(NC(=O)c1cn(C)nc1C(F)(F)F)C(c1ccccc1)N(C=O)Cc1ccccc1
InChIInChI=1S/C24H23F3N4O4/c1-30-14-18(21(29-30)24(25,26)27)22(33)28-19(23(34)35-2)20(17-11-7-4-8-12-17)31(15-32)13-16-9-5-3-6-10-16/h3-12,14-15,19-20H,13H2,1-2H3,(H,28,33)
InChIKeyWVPQSMXBMOAMLZ-UHFFFAOYSA-N
MW488.47 g/mol
LogP3.11
Rot. Bonds9

About methyl 3-[benzyl(formyl)amino]-2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-phenylpropanoate

methyl 3-[benzyl(formyl)amino]-2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-phenylpropanoate (PubChem CID 58831457) has the molecular formula C24H23F3N4O4 and a molecular weight of 488.47 g/mol. Its IUPAC name is methyl 3-[benzyl(formyl)amino]-2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 3-[benzyl(formyl)amino]-2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-phenylpropanoate
PubChem CID58831457
Molecular FormulaC24H23F3N4O4
Molecular Weight488.47 g/mol
Exact Mass488.17
IUPAC Namemethyl 3-[benzyl(formyl)amino]-2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-phenylpropanoate
SMILESCOC(=O)C(NC(=O)c1cn(C)nc1C(F)(F)F)C(c1ccccc1)N(C=O)Cc1ccccc1
InChIInChI=1S/C24H23F3N4O4/c1-30-14-18(21(29-30)24(25,26)27)22(33)28-19(23(34)35-2)20(17-11-7-4-8-12-17)31(15-32)13-16-9-5-3-6-10-16/h3-12,14-15,19-20H,13H2,1-2H3,(H,28,33)
InChIKeyWVPQSMXBMOAMLZ-UHFFFAOYSA-N
XLogP3.11
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.47
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[benzyl(formyl)amino]-2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl 3-[benzyl(formyl)amino]-2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-phenylpropanoate (CID 58831457) is methyl 3-[benzyl(formyl)amino]-2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl 3-[benzyl(formyl)amino]-2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl 3-[benzyl(formyl)amino]-2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-phenylpropanoate is COC(=O)C(NC(=O)c1cn(C)nc1C(F)(F)F)C(c1ccccc1)N(C=O)Cc1ccccc1.
What is the InChIKey of methyl 3-[benzyl(formyl)amino]-2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-phenylpropanoate?
The InChIKey is WVPQSMXBMOAMLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O4/c1-30-14-18(21(29-30)24(25,26)27)22(33)28-19(23(34)35-2)20(17-11-7-4-8-12-17)31(15-32)13-16-9-5-3-6-10-16/h3-12,14-15,19-20H,13H2,1-2H3,(H,28,33).
What are the key properties of methyl 3-[benzyl(formyl)amino]-2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-phenylpropanoate?
methyl 3-[benzyl(formyl)amino]-2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-phenylpropanoate has a molecular weight of 488.47 g/mol, XLogP of 3.11, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[benzyl(formyl)amino]-2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 58831457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).