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

C19H25Cl3N2O2 — CID 6712752

IUPACN-methyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]-2-(2,4,5-trichlorophenoxy)acetamide
SMILESCN(C(=O)COc1cc(Cl)c(Cl)cc1Cl)[C@@H]1CCCC[C@@H]1N1CCCC1
InChIInChI=1S/C19H25Cl3N2O2/c1-23(16-6-2-3-7-17(16)24-8-4-5-9-24)19(25)12-26-18-11-14(21)13(20)10-15(18)22/h10-11,16-17H,2-9,12H2,1H3/t16-,17+/m1/s1
InChIKeyYMMCZDDFGLZQRH-SJORKVTESA-N
MW419.78 g/mol
LogP4.89
Rot. Bonds5

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

N-methyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]-2-(2,4,5-trichlorophenoxy)acetamide (PubChem CID 6712752) has the molecular formula C19H25Cl3N2O2 and a molecular weight of 419.78 g/mol. Its IUPAC name is N-methyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]-2-(2,4,5-trichlorophenoxy)acetamide.

Molecular Properties

Compound NameN-methyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]-2-(2,4,5-trichlorophenoxy)acetamide
PubChem CID6712752
Molecular FormulaC19H25Cl3N2O2
Molecular Weight419.78 g/mol
Exact Mass418.10
IUPAC NameN-methyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]-2-(2,4,5-trichlorophenoxy)acetamide
SMILESCN(C(=O)COc1cc(Cl)c(Cl)cc1Cl)[C@@H]1CCCC[C@@H]1N1CCCC1
InChIInChI=1S/C19H25Cl3N2O2/c1-23(16-6-2-3-7-17(16)24-8-4-5-9-24)19(25)12-26-18-11-14(21)13(20)10-15(18)22/h10-11,16-17H,2-9,12H2,1H3/t16-,17+/m1/s1
InChIKeyYMMCZDDFGLZQRH-SJORKVTESA-N
XLogP4.89
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.78
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]-2-(2,4,5-trichlorophenoxy)acetamide?
The IUPAC name of N-methyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]-2-(2,4,5-trichlorophenoxy)acetamide (CID 6712752) is N-methyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]-2-(2,4,5-trichlorophenoxy)acetamide.
What is the SMILES notation for N-methyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]-2-(2,4,5-trichlorophenoxy)acetamide?
The canonical SMILES for N-methyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]-2-(2,4,5-trichlorophenoxy)acetamide is CN(C(=O)COc1cc(Cl)c(Cl)cc1Cl)[C@@H]1CCCC[C@@H]1N1CCCC1.
What is the InChIKey of N-methyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]-2-(2,4,5-trichlorophenoxy)acetamide?
The InChIKey is YMMCZDDFGLZQRH-SJORKVTESA-N. The full InChI is InChI=1S/C19H25Cl3N2O2/c1-23(16-6-2-3-7-17(16)24-8-4-5-9-24)19(25)12-26-18-11-14(21)13(20)10-15(18)22/h10-11,16-17H,2-9,12H2,1H3/t16-,17+/m1/s1.
What are the key properties of N-methyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]-2-(2,4,5-trichlorophenoxy)acetamide?
N-methyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]-2-(2,4,5-trichlorophenoxy)acetamide has a molecular weight of 419.78 g/mol, XLogP of 4.89, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]-2-(2,4,5-trichlorophenoxy)acetamide is sourced from PubChem (CID 6712752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).