(2R)-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-oxo-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide

C23H22F3N3O5 — CID 66644581

IUPAC(2R)-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-oxo-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESNC(=O)C(=O)C(Cc1ccccc1)NC(=O)[C@H]1CCC(=O)N1Cc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C23H22F3N3O5/c24-23(25,26)34-16-8-4-7-15(11-16)13-29-18(9-10-19(29)30)22(33)28-17(20(31)21(27)32)12-14-5-2-1-3-6-14/h1-8,11,17-18H,9-10,12-13H2,(H2,27,32)(H,28,33)/t17?,18-/m1/s1
InChIKeyWVTSCZLQOATXFT-QRWMCTBCSA-N
MW477.44 g/mol
LogP1.86
Rot. Bonds9

About (2R)-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-oxo-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide

(2R)-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-oxo-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 66644581) has the molecular formula C23H22F3N3O5 and a molecular weight of 477.44 g/mol. Its IUPAC name is (2R)-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-oxo-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-oxo-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID66644581
Molecular FormulaC23H22F3N3O5
Molecular Weight477.44 g/mol
Exact Mass477.15
IUPAC Name(2R)-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-oxo-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESNC(=O)C(=O)C(Cc1ccccc1)NC(=O)[C@H]1CCC(=O)N1Cc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C23H22F3N3O5/c24-23(25,26)34-16-8-4-7-15(11-16)13-29-18(9-10-19(29)30)22(33)28-17(20(31)21(27)32)12-14-5-2-1-3-6-14/h1-8,11,17-18H,9-10,12-13H2,(H2,27,32)(H,28,33)/t17?,18-/m1/s1
InChIKeyWVTSCZLQOATXFT-QRWMCTBCSA-N
XLogP1.86
TPSA118.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.44
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-oxo-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-oxo-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide (CID 66644581) is (2R)-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-oxo-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-oxo-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-oxo-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide is NC(=O)C(=O)C(Cc1ccccc1)NC(=O)[C@H]1CCC(=O)N1Cc1cccc(OC(F)(F)F)c1.
What is the InChIKey of (2R)-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-oxo-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is WVTSCZLQOATXFT-QRWMCTBCSA-N. The full InChI is InChI=1S/C23H22F3N3O5/c24-23(25,26)34-16-8-4-7-15(11-16)13-29-18(9-10-19(29)30)22(33)28-17(20(31)21(27)32)12-14-5-2-1-3-6-14/h1-8,11,17-18H,9-10,12-13H2,(H2,27,32)(H,28,33)/t17?,18-/m1/s1.
What are the key properties of (2R)-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-oxo-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide?
(2R)-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-oxo-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 477.44 g/mol, XLogP of 1.86, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-oxo-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 66644581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).