N-methyl-2-[4-nitro-3-(trifluoromethyl)phenoxy]-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide;hydrochloride

C20H27ClF3N3O4 — CID 45262955

IUPACN-methyl-2-[4-nitro-3-(trifluoromethyl)phenoxy]-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide;hydrochloride
SMILESCN(C(=O)COc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)[C@@H]1CCCC[C@H]1N1CCCC1.Cl
InChIInChI=1S/C20H26F3N3O4.ClH/c1-24(17-6-2-3-7-18(17)25-10-4-5-11-25)19(27)13-30-14-8-9-16(26(28)29)15(12-14)20(21,22)23;/h8-9,12,17-18H,2-7,10-11,13H2,1H3;1H/t17-,18-;/m1./s1
InChIKeyMMAZVIYMRLCEES-JAXOOIEVSA-N
MW465.90 g/mol
LogP4.28
Rot. Bonds6

About N-methyl-2-[4-nitro-3-(trifluoromethyl)phenoxy]-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide;hydrochloride

N-methyl-2-[4-nitro-3-(trifluoromethyl)phenoxy]-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide;hydrochloride (PubChem CID 45262955) has the molecular formula C20H27ClF3N3O4 and a molecular weight of 465.90 g/mol. Its IUPAC name is N-methyl-2-[4-nitro-3-(trifluoromethyl)phenoxy]-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-methyl-2-[4-nitro-3-(trifluoromethyl)phenoxy]-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide;hydrochloride
PubChem CID45262955
Molecular FormulaC20H27ClF3N3O4
Molecular Weight465.90 g/mol
Exact Mass465.16
IUPAC NameN-methyl-2-[4-nitro-3-(trifluoromethyl)phenoxy]-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide;hydrochloride
SMILESCN(C(=O)COc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)[C@@H]1CCCC[C@H]1N1CCCC1.Cl
InChIInChI=1S/C20H26F3N3O4.ClH/c1-24(17-6-2-3-7-18(17)25-10-4-5-11-25)19(27)13-30-14-8-9-16(26(28)29)15(12-14)20(21,22)23;/h8-9,12,17-18H,2-7,10-11,13H2,1H3;1H/t17-,18-;/m1./s1
InChIKeyMMAZVIYMRLCEES-JAXOOIEVSA-N
XLogP4.28
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.90
LogP ≤ 54.28
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'}

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Related Compounds

2-(3-methyl-4-nitrophenoxy)-N-(1-methylpiperidin-4-yl)acetamide
CID 1247565
2-(4-nitrophenoxy)-N-(1-phenylethyl)acetamide
CID 2792230
1-[2-(3-Methyl-4-nitrophenoxy)ethyl]pyrrolidine oxalate
CID 2922937
2-(3-methyl-4-nitrophenoxy)-N-(1-phenylethyl)acetamide
CID 2994786
N-[2-(4-nitrophenoxy)ethyl]-N-[2-(4-nitrophenyl)ethyl]acetamide
CID 11111531
2,2,2-trifluoro-N-[2-(4-nitrophenoxy)ethyl]-N-[2-(4-nitrophenyl)ethyl]acetamide
CID 122181601
4-[(3-Methyl-4-nitrophenoxy)acetyl]morpholine
CID 1245536
N,N-dibenzyl-2-(4-nitrophenoxy)acetamide
CID 1101021
1-[(3-Methyl-4-nitrophenoxy)acetyl]azepane
CID 1246020
1-[4-[4-[4-Nitro-3-(trifluoromethyl)phenoxy]phenyl]piperazin-1-yl]ethanone
CID 2541754
1-[4-(4-Nitrophenyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone
CID 8922263
1-[4-(3-Nitrophenyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone
CID 52458751

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[4-nitro-3-(trifluoromethyl)phenoxy]-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide;hydrochloride?
The IUPAC name of N-methyl-2-[4-nitro-3-(trifluoromethyl)phenoxy]-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide;hydrochloride (CID 45262955) is N-methyl-2-[4-nitro-3-(trifluoromethyl)phenoxy]-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide;hydrochloride.
What is the SMILES notation for N-methyl-2-[4-nitro-3-(trifluoromethyl)phenoxy]-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide;hydrochloride?
The canonical SMILES for N-methyl-2-[4-nitro-3-(trifluoromethyl)phenoxy]-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide;hydrochloride is CN(C(=O)COc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)[C@@H]1CCCC[C@H]1N1CCCC1.Cl.
What is the InChIKey of N-methyl-2-[4-nitro-3-(trifluoromethyl)phenoxy]-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide;hydrochloride?
The InChIKey is MMAZVIYMRLCEES-JAXOOIEVSA-N. The full InChI is InChI=1S/C20H26F3N3O4.ClH/c1-24(17-6-2-3-7-18(17)25-10-4-5-11-25)19(27)13-30-14-8-9-16(26(28)29)15(12-14)20(21,22)23;/h8-9,12,17-18H,2-7,10-11,13H2,1H3;1H/t17-,18-;/m1./s1.
What are the key properties of N-methyl-2-[4-nitro-3-(trifluoromethyl)phenoxy]-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide;hydrochloride?
N-methyl-2-[4-nitro-3-(trifluoromethyl)phenoxy]-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide;hydrochloride has a molecular weight of 465.90 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[4-nitro-3-(trifluoromethyl)phenoxy]-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide;hydrochloride is sourced from PubChem (CID 45262955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).