N-[(3-methoxyphenyl)methyl]-N-methyl-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide

C22H25F3N4O4 — CID 55354308

IUPACN-[(3-methoxyphenyl)methyl]-N-methyl-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
SMILESCOc1cccc(CN(C)C(=O)CN2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)c1
InChIInChI=1S/C22H25F3N4O4/c1-26(14-16-4-3-5-18(12-16)33-2)21(30)15-27-8-10-28(11-9-27)19-7-6-17(22(23,24)25)13-20(19)29(31)32/h3-7,12-13H,8-11,14-15H2,1-2H3
InChIKeyRSKGMYCURBMVSO-UHFFFAOYSA-N
MW466.46 g/mol
LogP3.40
Rot. Bonds7

About N-[(3-methoxyphenyl)methyl]-N-methyl-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide

N-[(3-methoxyphenyl)methyl]-N-methyl-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide (PubChem CID 55354308) has the molecular formula C22H25F3N4O4 and a molecular weight of 466.46 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-N-methyl-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(3-methoxyphenyl)methyl]-N-methyl-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
PubChem CID55354308
Molecular FormulaC22H25F3N4O4
Molecular Weight466.46 g/mol
Exact Mass466.18
IUPAC NameN-[(3-methoxyphenyl)methyl]-N-methyl-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
SMILESCOc1cccc(CN(C)C(=O)CN2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)c1
InChIInChI=1S/C22H25F3N4O4/c1-26(14-16-4-3-5-18(12-16)33-2)21(30)15-27-8-10-28(11-9-27)19-7-6-17(22(23,24)25)13-20(19)29(31)32/h3-7,12-13H,8-11,14-15H2,1-2H3
InChIKeyRSKGMYCURBMVSO-UHFFFAOYSA-N
XLogP3.40
TPSA79.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.46
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(3-methoxyphenyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 3434822
N-[(4-methoxyphenyl)methyl]-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 31376628
2-(3-methoxyphenyl)-4-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,3-thiazole
CID 55354309
1-[2-nitro-4-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 91214291
2-[4-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]-N-propan-2-ylacetamide
CID 25333213
N-[2,6-di(propan-2-yl)phenyl]-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 31376727
N-(2-nitrophenyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 31376638
(2-bromo-5-methoxyphenyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 30699063
N-ethyl-4-[2-[(3-methoxyphenyl)methyl-methylamino]-2-oxoethyl]piperazine-1-carboxamide
CID 78827369
N-[(3-methoxyphenyl)methyl]-N-methyl-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]acetamide
CID 134058368
N-(ethylcarbamoyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 31376867
1-[2-[(3-methoxyphenyl)methyl-methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 119904141

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxyphenyl)methyl]-N-methyl-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide?
The IUPAC name of N-[(3-methoxyphenyl)methyl]-N-methyl-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide (CID 55354308) is N-[(3-methoxyphenyl)methyl]-N-methyl-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-[(3-methoxyphenyl)methyl]-N-methyl-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-[(3-methoxyphenyl)methyl]-N-methyl-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide is COc1cccc(CN(C)C(=O)CN2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)c1.
What is the InChIKey of N-[(3-methoxyphenyl)methyl]-N-methyl-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide?
The InChIKey is RSKGMYCURBMVSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N4O4/c1-26(14-16-4-3-5-18(12-16)33-2)21(30)15-27-8-10-28(11-9-27)19-7-6-17(22(23,24)25)13-20(19)29(31)32/h3-7,12-13H,8-11,14-15H2,1-2H3.
What are the key properties of N-[(3-methoxyphenyl)methyl]-N-methyl-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide?
N-[(3-methoxyphenyl)methyl]-N-methyl-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide has a molecular weight of 466.46 g/mol, XLogP of 3.40, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxyphenyl)methyl]-N-methyl-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 55354308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).