methyl 2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-phenyl-3-[(2-phenylacetyl)amino]propanoate

C24H23F3N4O4 — CID 69453620

IUPACmethyl 2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-phenyl-3-[(2-phenylacetyl)amino]propanoate
SMILESCOC(=O)C(NC(=O)c1cn(C)nc1C(F)(F)F)C(NC(=O)Cc1ccccc1)c1ccccc1
InChIInChI=1S/C24H23F3N4O4/c1-31-14-17(21(30-31)24(25,26)27)22(33)29-20(23(34)35-2)19(16-11-7-4-8-12-16)28-18(32)13-15-9-5-3-6-10-15/h3-12,14,19-20H,13H2,1-2H3,(H,28,32)(H,29,33)
InChIKeyYRHMOHMFAOVANA-UHFFFAOYSA-N
MW488.47 g/mol
LogP2.81
Rot. Bonds8

About methyl 2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-phenyl-3-[(2-phenylacetyl)amino]propanoate

methyl 2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-phenyl-3-[(2-phenylacetyl)amino]propanoate (PubChem CID 69453620) has the molecular formula C24H23F3N4O4 and a molecular weight of 488.47 g/mol. Its IUPAC name is methyl 2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-phenyl-3-[(2-phenylacetyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-phenyl-3-[(2-phenylacetyl)amino]propanoate
PubChem CID69453620
Molecular FormulaC24H23F3N4O4
Molecular Weight488.47 g/mol
Exact Mass488.17
IUPAC Namemethyl 2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-phenyl-3-[(2-phenylacetyl)amino]propanoate
SMILESCOC(=O)C(NC(=O)c1cn(C)nc1C(F)(F)F)C(NC(=O)Cc1ccccc1)c1ccccc1
InChIInChI=1S/C24H23F3N4O4/c1-31-14-17(21(30-31)24(25,26)27)22(33)29-20(23(34)35-2)19(16-11-7-4-8-12-16)28-18(32)13-15-9-5-3-6-10-15/h3-12,14,19-20H,13H2,1-2H3,(H,28,32)(H,29,33)
InChIKeyYRHMOHMFAOVANA-UHFFFAOYSA-N
XLogP2.81
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.47
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-phenyl-3-[(2-phenylacetyl)amino]propanoate?
The IUPAC name of methyl 2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-phenyl-3-[(2-phenylacetyl)amino]propanoate (CID 69453620) is methyl 2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-phenyl-3-[(2-phenylacetyl)amino]propanoate.
What is the SMILES notation for methyl 2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-phenyl-3-[(2-phenylacetyl)amino]propanoate?
The canonical SMILES for methyl 2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-phenyl-3-[(2-phenylacetyl)amino]propanoate is COC(=O)C(NC(=O)c1cn(C)nc1C(F)(F)F)C(NC(=O)Cc1ccccc1)c1ccccc1.
What is the InChIKey of methyl 2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-phenyl-3-[(2-phenylacetyl)amino]propanoate?
The InChIKey is YRHMOHMFAOVANA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O4/c1-31-14-17(21(30-31)24(25,26)27)22(33)29-20(23(34)35-2)19(16-11-7-4-8-12-16)28-18(32)13-15-9-5-3-6-10-15/h3-12,14,19-20H,13H2,1-2H3,(H,28,32)(H,29,33).
What are the key properties of methyl 2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-phenyl-3-[(2-phenylacetyl)amino]propanoate?
methyl 2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-phenyl-3-[(2-phenylacetyl)amino]propanoate has a molecular weight of 488.47 g/mol, XLogP of 2.81, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-phenyl-3-[(2-phenylacetyl)amino]propanoate is sourced from PubChem (CID 69453620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).