1-[2-[[(Z)-3-amino-1,1,1-trifluoro-4-hydrazinylbut-3-en-2-yl]amino]-2-oxoacetyl]-2-methyl-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide

C18H20F6N6O3 — CID 155717879

IUPAC1-[2-[[(Z)-3-amino-1,1,1-trifluoro-4-hydrazinylbut-3-en-2-yl]amino]-2-oxoacetyl]-2-methyl-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide
SMILESCC1C(C(=O)Nc2cc(F)c(F)c(F)c2)CCN1C(=O)C(=O)NC(/C(N)=C/NN)C(F)(F)F
InChIInChI=1S/C18H20F6N6O3/c1-7-9(15(31)28-8-4-10(19)13(21)11(20)5-8)2-3-30(7)17(33)16(32)29-14(18(22,23)24)12(25)6-27-26/h4-7,9,14,27H,2-3,25-26H2,1H3,(H,28,31)(H,29,32)/b12-6-
InChIKeyDWELRMHBERTNPH-SDQBBNPISA-N
MW482.39 g/mol
LogP0.59
Rot. Bonds5

About 1-[2-[[(Z)-3-amino-1,1,1-trifluoro-4-hydrazinylbut-3-en-2-yl]amino]-2-oxoacetyl]-2-methyl-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide

1-[2-[[(Z)-3-amino-1,1,1-trifluoro-4-hydrazinylbut-3-en-2-yl]amino]-2-oxoacetyl]-2-methyl-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide (PubChem CID 155717879) has the molecular formula C18H20F6N6O3 and a molecular weight of 482.39 g/mol. Its IUPAC name is 1-[2-[[(Z)-3-amino-1,1,1-trifluoro-4-hydrazinylbut-3-en-2-yl]amino]-2-oxoacetyl]-2-methyl-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-[2-[[(Z)-3-amino-1,1,1-trifluoro-4-hydrazinylbut-3-en-2-yl]amino]-2-oxoacetyl]-2-methyl-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide
PubChem CID155717879
Molecular FormulaC18H20F6N6O3
Molecular Weight482.39 g/mol
Exact Mass482.15
IUPAC Name1-[2-[[(Z)-3-amino-1,1,1-trifluoro-4-hydrazinylbut-3-en-2-yl]amino]-2-oxoacetyl]-2-methyl-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide
SMILESCC1C(C(=O)Nc2cc(F)c(F)c(F)c2)CCN1C(=O)C(=O)NC(/C(N)=C/NN)C(F)(F)F
InChIInChI=1S/C18H20F6N6O3/c1-7-9(15(31)28-8-4-10(19)13(21)11(20)5-8)2-3-30(7)17(33)16(32)29-14(18(22,23)24)12(25)6-27-26/h4-7,9,14,27H,2-3,25-26H2,1H3,(H,28,31)(H,29,32)/b12-6-
InChIKeyDWELRMHBERTNPH-SDQBBNPISA-N
XLogP0.59
TPSA142.58 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.39
LogP ≤ 50.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(Z)-3-amino-1,1,1-trifluoro-4-hydrazinylbut-3-en-2-yl]amino]-2-oxoacetyl]-2-methyl-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide?
The IUPAC name of 1-[2-[[(Z)-3-amino-1,1,1-trifluoro-4-hydrazinylbut-3-en-2-yl]amino]-2-oxoacetyl]-2-methyl-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide (CID 155717879) is 1-[2-[[(Z)-3-amino-1,1,1-trifluoro-4-hydrazinylbut-3-en-2-yl]amino]-2-oxoacetyl]-2-methyl-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-[2-[[(Z)-3-amino-1,1,1-trifluoro-4-hydrazinylbut-3-en-2-yl]amino]-2-oxoacetyl]-2-methyl-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide?
The canonical SMILES for 1-[2-[[(Z)-3-amino-1,1,1-trifluoro-4-hydrazinylbut-3-en-2-yl]amino]-2-oxoacetyl]-2-methyl-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide is CC1C(C(=O)Nc2cc(F)c(F)c(F)c2)CCN1C(=O)C(=O)NC(/C(N)=C/NN)C(F)(F)F.
What is the InChIKey of 1-[2-[[(Z)-3-amino-1,1,1-trifluoro-4-hydrazinylbut-3-en-2-yl]amino]-2-oxoacetyl]-2-methyl-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide?
The InChIKey is DWELRMHBERTNPH-SDQBBNPISA-N. The full InChI is InChI=1S/C18H20F6N6O3/c1-7-9(15(31)28-8-4-10(19)13(21)11(20)5-8)2-3-30(7)17(33)16(32)29-14(18(22,23)24)12(25)6-27-26/h4-7,9,14,27H,2-3,25-26H2,1H3,(H,28,31)(H,29,32)/b12-6-.
What are the key properties of 1-[2-[[(Z)-3-amino-1,1,1-trifluoro-4-hydrazinylbut-3-en-2-yl]amino]-2-oxoacetyl]-2-methyl-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide?
1-[2-[[(Z)-3-amino-1,1,1-trifluoro-4-hydrazinylbut-3-en-2-yl]amino]-2-oxoacetyl]-2-methyl-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide has a molecular weight of 482.39 g/mol, XLogP of 0.59, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[(Z)-3-amino-1,1,1-trifluoro-4-hydrazinylbut-3-en-2-yl]amino]-2-oxoacetyl]-2-methyl-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 155717879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).