N-[(1R,2R,4R,5S)-4,5-dimethoxy-2-pyrrolidin-1-ylcyclohexyl]-N-methyl-2-(2,3,4,5-tetrachlorophenoxy)acetamide

C21H28Cl4N2O4 — CID 18634335

IUPACN-[(1R,2R,4R,5S)-4,5-dimethoxy-2-pyrrolidin-1-ylcyclohexyl]-N-methyl-2-(2,3,4,5-tetrachlorophenoxy)acetamide
SMILESCO[C@H]1C[C@@H](N(C)C(=O)COc2cc(Cl)c(Cl)c(Cl)c2Cl)[C@H](N2CCCC2)C[C@H]1OC
InChIInChI=1S/C21H28Cl4N2O4/c1-26(18(28)11-31-17-8-12(22)19(23)21(25)20(17)24)13-9-15(29-2)16(30-3)10-14(13)27-6-4-5-7-27/h8,13-16H,4-7,9-11H2,1-3H3/t13-,14-,15+,16-/m1/s1
InChIKeyOGTYPQHKJOOBJC-LVQVYYBASA-N
MW514.28 g/mol
LogP4.79
Rot. Bonds7

About N-[(1R,2R,4R,5S)-4,5-dimethoxy-2-pyrrolidin-1-ylcyclohexyl]-N-methyl-2-(2,3,4,5-tetrachlorophenoxy)acetamide

N-[(1R,2R,4R,5S)-4,5-dimethoxy-2-pyrrolidin-1-ylcyclohexyl]-N-methyl-2-(2,3,4,5-tetrachlorophenoxy)acetamide (PubChem CID 18634335) has the molecular formula C21H28Cl4N2O4 and a molecular weight of 514.28 g/mol. Its IUPAC name is N-[(1R,2R,4R,5S)-4,5-dimethoxy-2-pyrrolidin-1-ylcyclohexyl]-N-methyl-2-(2,3,4,5-tetrachlorophenoxy)acetamide.

Molecular Properties

Compound NameN-[(1R,2R,4R,5S)-4,5-dimethoxy-2-pyrrolidin-1-ylcyclohexyl]-N-methyl-2-(2,3,4,5-tetrachlorophenoxy)acetamide
PubChem CID18634335
Molecular FormulaC21H28Cl4N2O4
Molecular Weight514.28 g/mol
Exact Mass512.08
IUPAC NameN-[(1R,2R,4R,5S)-4,5-dimethoxy-2-pyrrolidin-1-ylcyclohexyl]-N-methyl-2-(2,3,4,5-tetrachlorophenoxy)acetamide
SMILESCO[C@H]1C[C@@H](N(C)C(=O)COc2cc(Cl)c(Cl)c(Cl)c2Cl)[C@H](N2CCCC2)C[C@H]1OC
InChIInChI=1S/C21H28Cl4N2O4/c1-26(18(28)11-31-17-8-12(22)19(23)21(25)20(17)24)13-9-15(29-2)16(30-3)10-14(13)27-6-4-5-7-27/h8,13-16H,4-7,9-11H2,1-3H3/t13-,14-,15+,16-/m1/s1
InChIKeyOGTYPQHKJOOBJC-LVQVYYBASA-N
XLogP4.79
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.28
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze N-[(1R,2R,4R,5S)-4,5-dimethoxy-2-pyrrolidin-1-ylcyclohexyl]-N-methyl-2-(2,3,4,5-tetrachlorophenoxy)acetamide 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 N-[(1R,2R,4R,5S)-4,5-dimethoxy-2-pyrrolidin-1-ylcyclohexyl]-N-methyl-2-(2,3,4,5-tetrachlorophenoxy)acetamide?
The IUPAC name of N-[(1R,2R,4R,5S)-4,5-dimethoxy-2-pyrrolidin-1-ylcyclohexyl]-N-methyl-2-(2,3,4,5-tetrachlorophenoxy)acetamide (CID 18634335) is N-[(1R,2R,4R,5S)-4,5-dimethoxy-2-pyrrolidin-1-ylcyclohexyl]-N-methyl-2-(2,3,4,5-tetrachlorophenoxy)acetamide.
What is the SMILES notation for N-[(1R,2R,4R,5S)-4,5-dimethoxy-2-pyrrolidin-1-ylcyclohexyl]-N-methyl-2-(2,3,4,5-tetrachlorophenoxy)acetamide?
The canonical SMILES for N-[(1R,2R,4R,5S)-4,5-dimethoxy-2-pyrrolidin-1-ylcyclohexyl]-N-methyl-2-(2,3,4,5-tetrachlorophenoxy)acetamide is CO[C@H]1C[C@@H](N(C)C(=O)COc2cc(Cl)c(Cl)c(Cl)c2Cl)[C@H](N2CCCC2)C[C@H]1OC.
What is the InChIKey of N-[(1R,2R,4R,5S)-4,5-dimethoxy-2-pyrrolidin-1-ylcyclohexyl]-N-methyl-2-(2,3,4,5-tetrachlorophenoxy)acetamide?
The InChIKey is OGTYPQHKJOOBJC-LVQVYYBASA-N. The full InChI is InChI=1S/C21H28Cl4N2O4/c1-26(18(28)11-31-17-8-12(22)19(23)21(25)20(17)24)13-9-15(29-2)16(30-3)10-14(13)27-6-4-5-7-27/h8,13-16H,4-7,9-11H2,1-3H3/t13-,14-,15+,16-/m1/s1.
What are the key properties of N-[(1R,2R,4R,5S)-4,5-dimethoxy-2-pyrrolidin-1-ylcyclohexyl]-N-methyl-2-(2,3,4,5-tetrachlorophenoxy)acetamide?
N-[(1R,2R,4R,5S)-4,5-dimethoxy-2-pyrrolidin-1-ylcyclohexyl]-N-methyl-2-(2,3,4,5-tetrachlorophenoxy)acetamide has a molecular weight of 514.28 g/mol, XLogP of 4.79, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,4R,5S)-4,5-dimethoxy-2-pyrrolidin-1-ylcyclohexyl]-N-methyl-2-(2,3,4,5-tetrachlorophenoxy)acetamide is sourced from PubChem (CID 18634335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).