N,N-diethyl-4-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]piperazine-1-carboxamide

C19H26F3N5O4 — CID 46432136

IUPACN,N-diethyl-4-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]piperazine-1-carboxamide
SMILESCCN(CC)C(=O)N1CCN(C(=O)CCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H26F3N5O4/c1-3-24(4-2)18(29)26-11-9-25(10-12-26)17(28)7-8-23-15-6-5-14(19(20,21)22)13-16(15)27(30)31/h5-6,13,23H,3-4,7-12H2,1-2H3
InChIKeyOFUMYYYACMJUEQ-UHFFFAOYSA-N
MW445.44 g/mol
LogP3.02
Rot. Bonds7

About N,N-diethyl-4-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]piperazine-1-carboxamide

N,N-diethyl-4-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]piperazine-1-carboxamide (PubChem CID 46432136) has the molecular formula C19H26F3N5O4 and a molecular weight of 445.44 g/mol. Its IUPAC name is N,N-diethyl-4-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN,N-diethyl-4-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]piperazine-1-carboxamide
PubChem CID46432136
Molecular FormulaC19H26F3N5O4
Molecular Weight445.44 g/mol
Exact Mass445.19
IUPAC NameN,N-diethyl-4-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]piperazine-1-carboxamide
SMILESCCN(CC)C(=O)N1CCN(C(=O)CCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H26F3N5O4/c1-3-24(4-2)18(29)26-11-9-25(10-12-26)17(28)7-8-23-15-6-5-14(19(20,21)22)13-16(15)27(30)31/h5-6,13,23H,3-4,7-12H2,1-2H3
InChIKeyOFUMYYYACMJUEQ-UHFFFAOYSA-N
XLogP3.02
TPSA99.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.44
LogP ≤ 53.02
H-Bond Donors ≤ 51
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

3-[2-nitro-4-(trifluoromethyl)anilino]-1-piperazin-1-ylpropan-1-one
CID 119401775
N-methyl-2-[4-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]piperazin-1-yl]acetamide
CID 134040705
1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one
CID 56512140
1-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one
CID 55837953
1-[4-(methylaminomethyl)piperidin-1-yl]-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one;hydrochloride
CID 119544614
1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one
CID 55433307
1-(2,2-dimethylmorpholin-4-yl)-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one
CID 86981354
3-methyl-1-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]pyrrolidine-3-carboxylic acid
CID 119256136
1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one
CID 134063660
4-[4-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]-1,4-diazepan-1-yl]benzonitrile
CID 55720883
1-[4-(azepan-1-ylmethyl)piperidin-1-yl]-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one
CID 55837614
1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one
CID 120816029

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]piperazine-1-carboxamide?
The IUPAC name of N,N-diethyl-4-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]piperazine-1-carboxamide (CID 46432136) is N,N-diethyl-4-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]piperazine-1-carboxamide.
What is the SMILES notation for N,N-diethyl-4-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]piperazine-1-carboxamide?
The canonical SMILES for N,N-diethyl-4-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]piperazine-1-carboxamide is CCN(CC)C(=O)N1CCN(C(=O)CCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1.
What is the InChIKey of N,N-diethyl-4-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]piperazine-1-carboxamide?
The InChIKey is OFUMYYYACMJUEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F3N5O4/c1-3-24(4-2)18(29)26-11-9-25(10-12-26)17(28)7-8-23-15-6-5-14(19(20,21)22)13-16(15)27(30)31/h5-6,13,23H,3-4,7-12H2,1-2H3.
What are the key properties of N,N-diethyl-4-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]piperazine-1-carboxamide?
N,N-diethyl-4-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]piperazine-1-carboxamide has a molecular weight of 445.44 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]piperazine-1-carboxamide is sourced from PubChem (CID 46432136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).