[3-(methylamino)-2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-oxo-1-phenylpropyl] 2,2-dimethylpropanoate

C21H25F3N4O4 — CID 58831455

IUPAC[3-(methylamino)-2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-oxo-1-phenylpropyl] 2,2-dimethylpropanoate
SMILESCNC(=O)C(NC(=O)c1cn(C)nc1C(F)(F)F)C(OC(=O)C(C)(C)C)c1ccccc1
InChIInChI=1S/C21H25F3N4O4/c1-20(2,3)19(31)32-15(12-9-7-6-8-10-12)14(18(30)25-4)26-17(29)13-11-28(5)27-16(13)21(22,23)24/h6-11,14-15H,1-5H3,(H,25,30)(H,26,29)
InChIKeyFGBCFBFOEBYUHD-UHFFFAOYSA-N
MW454.45 g/mol
LogP2.61
Rot. Bonds6

About [3-(methylamino)-2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-oxo-1-phenylpropyl] 2,2-dimethylpropanoate

[3-(methylamino)-2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-oxo-1-phenylpropyl] 2,2-dimethylpropanoate (PubChem CID 58831455) has the molecular formula C21H25F3N4O4 and a molecular weight of 454.45 g/mol. Its IUPAC name is [3-(methylamino)-2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-oxo-1-phenylpropyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[3-(methylamino)-2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-oxo-1-phenylpropyl] 2,2-dimethylpropanoate
PubChem CID58831455
Molecular FormulaC21H25F3N4O4
Molecular Weight454.45 g/mol
Exact Mass454.18
IUPAC Name[3-(methylamino)-2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-oxo-1-phenylpropyl] 2,2-dimethylpropanoate
SMILESCNC(=O)C(NC(=O)c1cn(C)nc1C(F)(F)F)C(OC(=O)C(C)(C)C)c1ccccc1
InChIInChI=1S/C21H25F3N4O4/c1-20(2,3)19(31)32-15(12-9-7-6-8-10-12)14(18(30)25-4)26-17(29)13-11-28(5)27-16(13)21(22,23)24/h6-11,14-15H,1-5H3,(H,25,30)(H,26,29)
InChIKeyFGBCFBFOEBYUHD-UHFFFAOYSA-N
XLogP2.61
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.45
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-(methylamino)-2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-oxo-1-phenylpropyl] 2,2-dimethylpropanoate?
The IUPAC name of [3-(methylamino)-2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-oxo-1-phenylpropyl] 2,2-dimethylpropanoate (CID 58831455) is [3-(methylamino)-2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-oxo-1-phenylpropyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [3-(methylamino)-2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-oxo-1-phenylpropyl] 2,2-dimethylpropanoate?
The canonical SMILES for [3-(methylamino)-2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-oxo-1-phenylpropyl] 2,2-dimethylpropanoate is CNC(=O)C(NC(=O)c1cn(C)nc1C(F)(F)F)C(OC(=O)C(C)(C)C)c1ccccc1.
What is the InChIKey of [3-(methylamino)-2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-oxo-1-phenylpropyl] 2,2-dimethylpropanoate?
The InChIKey is FGBCFBFOEBYUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N4O4/c1-20(2,3)19(31)32-15(12-9-7-6-8-10-12)14(18(30)25-4)26-17(29)13-11-28(5)27-16(13)21(22,23)24/h6-11,14-15H,1-5H3,(H,25,30)(H,26,29).
What are the key properties of [3-(methylamino)-2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-oxo-1-phenylpropyl] 2,2-dimethylpropanoate?
[3-(methylamino)-2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-oxo-1-phenylpropyl] 2,2-dimethylpropanoate has a molecular weight of 454.45 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(methylamino)-2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-oxo-1-phenylpropyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 58831455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).