3-methyl-1-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]pyrrolidine-3-carboxylic acid

C16H18F3N3O5 — CID 119256136

IUPAC3-methyl-1-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]pyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)CCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])C1
InChIInChI=1S/C16H18F3N3O5/c1-15(14(24)25)5-7-21(9-15)13(23)4-6-20-11-3-2-10(16(17,18)19)8-12(11)22(26)27/h2-3,8,20H,4-7,9H2,1H3,(H,24,25)
InChIKeyZUNWQUPIZXIPQY-UHFFFAOYSA-N
MW389.33 g/mol
LogP2.74
Rot. Bonds6

About 3-methyl-1-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]pyrrolidine-3-carboxylic acid

3-methyl-1-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]pyrrolidine-3-carboxylic acid (PubChem CID 119256136) has the molecular formula C16H18F3N3O5 and a molecular weight of 389.33 g/mol. Its IUPAC name is 3-methyl-1-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]pyrrolidine-3-carboxylic acid
PubChem CID119256136
Molecular FormulaC16H18F3N3O5
Molecular Weight389.33 g/mol
Exact Mass389.12
IUPAC Name3-methyl-1-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]pyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)CCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])C1
InChIInChI=1S/C16H18F3N3O5/c1-15(14(24)25)5-7-21(9-15)13(23)4-6-20-11-3-2-10(16(17,18)19)8-12(11)22(26)27/h2-3,8,20H,4-7,9H2,1H3,(H,24,25)
InChIKeyZUNWQUPIZXIPQY-UHFFFAOYSA-N
XLogP2.74
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.33
LogP ≤ 52.74
H-Bond Donors ≤ 52
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

1-(2,2-dimethylmorpholin-4-yl)-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one
CID 86981354
1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one
CID 120816029
3-[2-nitro-4-(trifluoromethyl)anilino]-1-piperazin-1-ylpropan-1-one
CID 119401775
N,N-diethyl-4-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]piperazine-1-carboxamide
CID 46432136
N-methyl-2-[4-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]piperazin-1-yl]acetamide
CID 134040705
1-[4-(methylaminomethyl)piperidin-1-yl]-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one;hydrochloride
CID 119544614
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-[3-(methylaminomethyl)piperidin-1-yl]-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one
CID 119396680
1-[4-(azepan-1-ylmethyl)piperidin-1-yl]-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one
CID 55837614
1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one
CID 134063660
N-(2-amino-2-methylpropyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 119627954

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]pyrrolidine-3-carboxylic acid (CID 119256136) is 3-methyl-1-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]pyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)CCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])C1.
What is the InChIKey of 3-methyl-1-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is ZUNWQUPIZXIPQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3O5/c1-15(14(24)25)5-7-21(9-15)13(23)4-6-20-11-3-2-10(16(17,18)19)8-12(11)22(26)27/h2-3,8,20H,4-7,9H2,1H3,(H,24,25).
What are the key properties of 3-methyl-1-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]pyrrolidine-3-carboxylic acid?
3-methyl-1-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 389.33 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119256136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).