1-(5-chloro-2-methoxyphenyl)-N-[(2-nitrophenyl)methyl]-5-oxo-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide

C21H19ClF3N3O5 — CID 112831062

IUPAC1-(5-chloro-2-methoxyphenyl)-N-[(2-nitrophenyl)methyl]-5-oxo-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
SMILESCOc1ccc(Cl)cc1N1CC(C(=O)N(Cc2ccccc2[N+](=O)[O-])CC(F)(F)F)CC1=O
InChIInChI=1S/C21H19ClF3N3O5/c1-33-18-7-6-15(22)9-17(18)27-11-14(8-19(27)29)20(30)26(12-21(23,24)25)10-13-4-2-3-5-16(13)28(31)32/h2-7,9,14H,8,10-12H2,1H3
InChIKeyLVTONXZPGXFNPB-UHFFFAOYSA-N
MW485.85 g/mol
LogP4.20
Rot. Bonds7

About 1-(5-chloro-2-methoxyphenyl)-N-[(2-nitrophenyl)methyl]-5-oxo-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide

1-(5-chloro-2-methoxyphenyl)-N-[(2-nitrophenyl)methyl]-5-oxo-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide (PubChem CID 112831062) has the molecular formula C21H19ClF3N3O5 and a molecular weight of 485.85 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-N-[(2-nitrophenyl)methyl]-5-oxo-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)-N-[(2-nitrophenyl)methyl]-5-oxo-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
PubChem CID112831062
Molecular FormulaC21H19ClF3N3O5
Molecular Weight485.85 g/mol
Exact Mass485.10
IUPAC Name1-(5-chloro-2-methoxyphenyl)-N-[(2-nitrophenyl)methyl]-5-oxo-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
SMILESCOc1ccc(Cl)cc1N1CC(C(=O)N(Cc2ccccc2[N+](=O)[O-])CC(F)(F)F)CC1=O
InChIInChI=1S/C21H19ClF3N3O5/c1-33-18-7-6-15(22)9-17(18)27-11-14(8-19(27)29)20(30)26(12-21(23,24)25)10-13-4-2-3-5-16(13)28(31)32/h2-7,9,14H,8,10-12H2,1H3
InChIKeyLVTONXZPGXFNPB-UHFFFAOYSA-N
XLogP4.20
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.85
LogP ≤ 54.20
H-Bond Donors ≤ 50
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'}

Analyze 1-(5-chloro-2-methoxyphenyl)-N-[(2-nitrophenyl)methyl]-5-oxo-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5-fluoro-2-nitrophenyl) 1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 55333729
2-[[1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]-ethylamino]acetic acid
CID 119206435
1-(5-chloro-2-methoxyphenyl)-N-methoxy-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 51148983
1-(5-chloro-2-methoxyphenyl)-N-ethyl-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 55594663
1-(5-chloro-2-methoxyphenyl)-N-methyl-N-[1-(3-nitrophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 46566218
(3R)-1-(5-chloro-2-methoxyphenyl)-N-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9004503
(3S)-1-(2-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 9449928
(3R)-1-(5-chloro-2-methoxyphenyl)-N-methyl-N-[(5-methylfuran-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 31151033
methyl 1-(4-chloro-2-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694834
1-(5-chloro-2-methoxyphenyl)-N-[(3-cyanophenyl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 55579461
(3R)-1-(5-chloro-2-methoxyphenyl)-N-[2-(2-ethylanilino)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide
CID 41156421
4-(azetidine-1-carbonyl)-1-(5-chloro-2-methoxyphenyl)pyrrolidin-2-one
CID 134015599

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)-N-[(2-nitrophenyl)methyl]-5-oxo-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-N-[(2-nitrophenyl)methyl]-5-oxo-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide (CID 112831062) is 1-(5-chloro-2-methoxyphenyl)-N-[(2-nitrophenyl)methyl]-5-oxo-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-N-[(2-nitrophenyl)methyl]-5-oxo-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-N-[(2-nitrophenyl)methyl]-5-oxo-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide is COc1ccc(Cl)cc1N1CC(C(=O)N(Cc2ccccc2[N+](=O)[O-])CC(F)(F)F)CC1=O.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-N-[(2-nitrophenyl)methyl]-5-oxo-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
The InChIKey is LVTONXZPGXFNPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N3O5/c1-33-18-7-6-15(22)9-17(18)27-11-14(8-19(27)29)20(30)26(12-21(23,24)25)10-13-4-2-3-5-16(13)28(31)32/h2-7,9,14H,8,10-12H2,1H3.
What are the key properties of 1-(5-chloro-2-methoxyphenyl)-N-[(2-nitrophenyl)methyl]-5-oxo-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
1-(5-chloro-2-methoxyphenyl)-N-[(2-nitrophenyl)methyl]-5-oxo-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide has a molecular weight of 485.85 g/mol, XLogP of 4.20, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)-N-[(2-nitrophenyl)methyl]-5-oxo-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 112831062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).