1-[(2S)-3-methyl-1-oxo-1-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-N-(4-nitrophenyl)-5-oxopyrrolidine-2-carboxamide

C24H25F3N4O5 — CID 44536093

IUPAC1-[(2S)-3-methyl-1-oxo-1-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-N-(4-nitrophenyl)-5-oxopyrrolidine-2-carboxamide
SMILESCC(C)[C@@H](C(=O)NCc1cccc(C(F)(F)F)c1)N1C(=O)CCC1C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H25F3N4O5/c1-14(2)21(23(34)28-13-15-4-3-5-16(12-15)24(25,26)27)30-19(10-11-20(30)32)22(33)29-17-6-8-18(9-7-17)31(35)36/h3-9,12,14,19,21H,10-11,13H2,1-2H3,(H,28,34)(H,29,33)/t19?,21-/m0/s1
InChIKeyNXKVESZLJXMGAT-QWAKEFERSA-N
MW506.48 g/mol
LogP3.88
Rot. Bonds8

About 1-[(2S)-3-methyl-1-oxo-1-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-N-(4-nitrophenyl)-5-oxopyrrolidine-2-carboxamide

1-[(2S)-3-methyl-1-oxo-1-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-N-(4-nitrophenyl)-5-oxopyrrolidine-2-carboxamide (PubChem CID 44536093) has the molecular formula C24H25F3N4O5 and a molecular weight of 506.48 g/mol. Its IUPAC name is 1-[(2S)-3-methyl-1-oxo-1-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-N-(4-nitrophenyl)-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[(2S)-3-methyl-1-oxo-1-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-N-(4-nitrophenyl)-5-oxopyrrolidine-2-carboxamide
PubChem CID44536093
Molecular FormulaC24H25F3N4O5
Molecular Weight506.48 g/mol
Exact Mass506.18
IUPAC Name1-[(2S)-3-methyl-1-oxo-1-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-N-(4-nitrophenyl)-5-oxopyrrolidine-2-carboxamide
SMILESCC(C)[C@@H](C(=O)NCc1cccc(C(F)(F)F)c1)N1C(=O)CCC1C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H25F3N4O5/c1-14(2)21(23(34)28-13-15-4-3-5-16(12-15)24(25,26)27)30-19(10-11-20(30)32)22(33)29-17-6-8-18(9-7-17)31(35)36/h3-9,12,14,19,21H,10-11,13H2,1-2H3,(H,28,34)(H,29,33)/t19?,21-/m0/s1
InChIKeyNXKVESZLJXMGAT-QWAKEFERSA-N
XLogP3.88
TPSA121.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.48
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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-[(2S)-3-methyl-1-oxo-1-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-N-(4-nitrophenyl)-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of 1-[(2S)-3-methyl-1-oxo-1-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-N-(4-nitrophenyl)-5-oxopyrrolidine-2-carboxamide (CID 44536093) is 1-[(2S)-3-methyl-1-oxo-1-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-N-(4-nitrophenyl)-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[(2S)-3-methyl-1-oxo-1-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-N-(4-nitrophenyl)-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for 1-[(2S)-3-methyl-1-oxo-1-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-N-(4-nitrophenyl)-5-oxopyrrolidine-2-carboxamide is CC(C)[C@@H](C(=O)NCc1cccc(C(F)(F)F)c1)N1C(=O)CCC1C(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[(2S)-3-methyl-1-oxo-1-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-N-(4-nitrophenyl)-5-oxopyrrolidine-2-carboxamide?
The InChIKey is NXKVESZLJXMGAT-QWAKEFERSA-N. The full InChI is InChI=1S/C24H25F3N4O5/c1-14(2)21(23(34)28-13-15-4-3-5-16(12-15)24(25,26)27)30-19(10-11-20(30)32)22(33)29-17-6-8-18(9-7-17)31(35)36/h3-9,12,14,19,21H,10-11,13H2,1-2H3,(H,28,34)(H,29,33)/t19?,21-/m0/s1.
What are the key properties of 1-[(2S)-3-methyl-1-oxo-1-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-N-(4-nitrophenyl)-5-oxopyrrolidine-2-carboxamide?
1-[(2S)-3-methyl-1-oxo-1-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-N-(4-nitrophenyl)-5-oxopyrrolidine-2-carboxamide has a molecular weight of 506.48 g/mol, XLogP of 3.88, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-3-methyl-1-oxo-1-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-N-(4-nitrophenyl)-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 44536093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).