N-[(3-chloro-5-fluorophenyl)methyl]-1-[2-[[1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide

C21H28ClFN4O5 — CID 118884377

IUPACN-[(3-chloro-5-fluorophenyl)methyl]-1-[2-[[1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide
SMILESCC(C)C(NC(=O)CN1CCC(O)(C(=O)NCc2cc(F)cc(Cl)c2)C1=O)C(=O)N(C)C
InChIInChI=1S/C21H28ClFN4O5/c1-12(2)17(18(29)26(3)4)25-16(28)11-27-6-5-21(32,20(27)31)19(30)24-10-13-7-14(22)9-15(23)8-13/h7-9,12,17,32H,5-6,10-11H2,1-4H3,(H,24,30)(H,25,28)
InChIKeyDWDZSYDWDXXGPB-UHFFFAOYSA-N
MW470.93 g/mol
LogP0.29
Rot. Bonds8

About N-[(3-chloro-5-fluorophenyl)methyl]-1-[2-[[1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide

N-[(3-chloro-5-fluorophenyl)methyl]-1-[2-[[1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide (PubChem CID 118884377) has the molecular formula C21H28ClFN4O5 and a molecular weight of 470.93 g/mol. Its IUPAC name is N-[(3-chloro-5-fluorophenyl)methyl]-1-[2-[[1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[(3-chloro-5-fluorophenyl)methyl]-1-[2-[[1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide
PubChem CID118884377
Molecular FormulaC21H28ClFN4O5
Molecular Weight470.93 g/mol
Exact Mass470.17
IUPAC NameN-[(3-chloro-5-fluorophenyl)methyl]-1-[2-[[1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide
SMILESCC(C)C(NC(=O)CN1CCC(O)(C(=O)NCc2cc(F)cc(Cl)c2)C1=O)C(=O)N(C)C
InChIInChI=1S/C21H28ClFN4O5/c1-12(2)17(18(29)26(3)4)25-16(28)11-27-6-5-21(32,20(27)31)19(30)24-10-13-7-14(22)9-15(23)8-13/h7-9,12,17,32H,5-6,10-11H2,1-4H3,(H,24,30)(H,25,28)
InChIKeyDWDZSYDWDXXGPB-UHFFFAOYSA-N
XLogP0.29
TPSA119.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.93
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-5-fluorophenyl)methyl]-1-[2-[[1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-[(3-chloro-5-fluorophenyl)methyl]-1-[2-[[1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide (CID 118884377) is N-[(3-chloro-5-fluorophenyl)methyl]-1-[2-[[1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[(3-chloro-5-fluorophenyl)methyl]-1-[2-[[1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[(3-chloro-5-fluorophenyl)methyl]-1-[2-[[1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide is CC(C)C(NC(=O)CN1CCC(O)(C(=O)NCc2cc(F)cc(Cl)c2)C1=O)C(=O)N(C)C.
What is the InChIKey of N-[(3-chloro-5-fluorophenyl)methyl]-1-[2-[[1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide?
The InChIKey is DWDZSYDWDXXGPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClFN4O5/c1-12(2)17(18(29)26(3)4)25-16(28)11-27-6-5-21(32,20(27)31)19(30)24-10-13-7-14(22)9-15(23)8-13/h7-9,12,17,32H,5-6,10-11H2,1-4H3,(H,24,30)(H,25,28).
What are the key properties of N-[(3-chloro-5-fluorophenyl)methyl]-1-[2-[[1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide?
N-[(3-chloro-5-fluorophenyl)methyl]-1-[2-[[1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide has a molecular weight of 470.93 g/mol, XLogP of 0.29, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-5-fluorophenyl)methyl]-1-[2-[[1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 118884377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).