(2S,3R)-2-(4-chloro-3-fluorophenyl)-5-oxo-1-propan-2-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidine-3-carboxamide

C18H21ClF4N2O3 — CID 97337028

IUPAC(2S,3R)-2-(4-chloro-3-fluorophenyl)-5-oxo-1-propan-2-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidine-3-carboxamide
SMILESCC(C)N1C(=O)C[C@@H](C(=O)NCCOCC(F)(F)F)[C@H]1c1ccc(Cl)c(F)c1
InChIInChI=1S/C18H21ClF4N2O3/c1-10(2)25-15(26)8-12(16(25)11-3-4-13(19)14(20)7-11)17(27)24-5-6-28-9-18(21,22)23/h3-4,7,10,12,16H,5-6,8-9H2,1-2H3,(H,24,27)/t12-,16-/m1/s1
InChIKeyDSQVQNAYYYVPBB-MLGOLLRUSA-N
MW424.82 g/mol
LogP3.47
Rot. Bonds7

About (2S,3R)-2-(4-chloro-3-fluorophenyl)-5-oxo-1-propan-2-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidine-3-carboxamide

(2S,3R)-2-(4-chloro-3-fluorophenyl)-5-oxo-1-propan-2-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidine-3-carboxamide (PubChem CID 97337028) has the molecular formula C18H21ClF4N2O3 and a molecular weight of 424.82 g/mol. Its IUPAC name is (2S,3R)-2-(4-chloro-3-fluorophenyl)-5-oxo-1-propan-2-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(2S,3R)-2-(4-chloro-3-fluorophenyl)-5-oxo-1-propan-2-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidine-3-carboxamide
PubChem CID97337028
Molecular FormulaC18H21ClF4N2O3
Molecular Weight424.82 g/mol
Exact Mass424.12
IUPAC Name(2S,3R)-2-(4-chloro-3-fluorophenyl)-5-oxo-1-propan-2-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidine-3-carboxamide
SMILESCC(C)N1C(=O)C[C@@H](C(=O)NCCOCC(F)(F)F)[C@H]1c1ccc(Cl)c(F)c1
InChIInChI=1S/C18H21ClF4N2O3/c1-10(2)25-15(26)8-12(16(25)11-3-4-13(19)14(20)7-11)17(27)24-5-6-28-9-18(21,22)23/h3-4,7,10,12,16H,5-6,8-9H2,1-2H3,(H,24,27)/t12-,16-/m1/s1
InChIKeyDSQVQNAYYYVPBB-MLGOLLRUSA-N
XLogP3.47
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.82
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S,3R)-2-(4-chloro-3-fluorophenyl)-5-oxo-1-propan-2-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]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

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-(4-chloro-3-fluorophenyl)-5-oxo-1-propan-2-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidine-3-carboxamide?
The IUPAC name of (2S,3R)-2-(4-chloro-3-fluorophenyl)-5-oxo-1-propan-2-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidine-3-carboxamide (CID 97337028) is (2S,3R)-2-(4-chloro-3-fluorophenyl)-5-oxo-1-propan-2-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (2S,3R)-2-(4-chloro-3-fluorophenyl)-5-oxo-1-propan-2-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (2S,3R)-2-(4-chloro-3-fluorophenyl)-5-oxo-1-propan-2-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidine-3-carboxamide is CC(C)N1C(=O)C[C@@H](C(=O)NCCOCC(F)(F)F)[C@H]1c1ccc(Cl)c(F)c1.
What is the InChIKey of (2S,3R)-2-(4-chloro-3-fluorophenyl)-5-oxo-1-propan-2-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidine-3-carboxamide?
The InChIKey is DSQVQNAYYYVPBB-MLGOLLRUSA-N. The full InChI is InChI=1S/C18H21ClF4N2O3/c1-10(2)25-15(26)8-12(16(25)11-3-4-13(19)14(20)7-11)17(27)24-5-6-28-9-18(21,22)23/h3-4,7,10,12,16H,5-6,8-9H2,1-2H3,(H,24,27)/t12-,16-/m1/s1.
What are the key properties of (2S,3R)-2-(4-chloro-3-fluorophenyl)-5-oxo-1-propan-2-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidine-3-carboxamide?
(2S,3R)-2-(4-chloro-3-fluorophenyl)-5-oxo-1-propan-2-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidine-3-carboxamide has a molecular weight of 424.82 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-(4-chloro-3-fluorophenyl)-5-oxo-1-propan-2-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 97337028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).