3-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]amino]propanoic acid

C15H17F3N4O5 — CID 122019501

IUPAC3-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C15H17F3N4O5/c16-15(17,18)10-1-2-11(12(9-10)22(26)27)20-5-7-21(8-6-20)14(25)19-4-3-13(23)24/h1-2,9H,3-8H2,(H,19,25)(H,23,24)
InChIKeyHSKUKBWEHSNFDI-UHFFFAOYSA-N
MW390.32 g/mol
LogP1.92
Rot. Bonds5

About 3-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]amino]propanoic acid

3-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]amino]propanoic acid (PubChem CID 122019501) has the molecular formula C15H17F3N4O5 and a molecular weight of 390.32 g/mol. Its IUPAC name is 3-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]amino]propanoic acid
PubChem CID122019501
Molecular FormulaC15H17F3N4O5
Molecular Weight390.32 g/mol
Exact Mass390.12
IUPAC Name3-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C15H17F3N4O5/c16-15(17,18)10-1-2-11(12(9-10)22(26)27)20-5-7-21(8-6-20)14(25)19-4-3-13(23)24/h1-2,9H,3-8H2,(H,19,25)(H,23,24)
InChIKeyHSKUKBWEHSNFDI-UHFFFAOYSA-N
XLogP1.92
TPSA116.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.32
LogP ≤ 51.92
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'}

Analyze 3-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-butyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 36911796
4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-4-oxo-N-propylbutanamide
CID 56538301
3-amino-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one;hydrochloride
CID 119268420
2,2-dimethyl-N-[4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-4-oxobutyl]propanamide
CID 32745382
2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 120549160
N-(6-methylheptan-2-yl)-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 42954158
4-[2-nitro-4-(trifluoromethyl)phenyl]-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboxamide
CID 45352864
2-tert-butylsulfanyl-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 112793759
2-cyclopentyl-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 78772548
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 160638927
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 2775753
N-(4-chlorophenyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide
CID 2795947

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]amino]propanoic acid (CID 122019501) is 3-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]amino]propanoic acid is O=C(O)CCNC(=O)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 3-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]amino]propanoic acid?
The InChIKey is HSKUKBWEHSNFDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N4O5/c16-15(17,18)10-1-2-11(12(9-10)22(26)27)20-5-7-21(8-6-20)14(25)19-4-3-13(23)24/h1-2,9H,3-8H2,(H,19,25)(H,23,24).
What are the key properties of 3-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]amino]propanoic acid?
3-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]amino]propanoic acid has a molecular weight of 390.32 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]amino]propanoic acid is sourced from PubChem (CID 122019501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).