(2S)-4-[3-(3-bromo-2-methylphenoxy)propyl]-2-tert-butyl-3-(trifluoromethyl)piperazine-1-carboxylic acid

C20H28BrF3N2O3 — CID 176886967

IUPAC(2S)-4-[3-(3-bromo-2-methylphenoxy)propyl]-2-tert-butyl-3-(trifluoromethyl)piperazine-1-carboxylic acid
SMILESCc1c(Br)cccc1OCCCN1CCN(C(=O)O)[C@@H](C(C)(C)C)C1C(F)(F)F
InChIInChI=1S/C20H28BrF3N2O3/c1-13-14(21)7-5-8-15(13)29-12-6-9-25-10-11-26(18(27)28)16(19(2,3)4)17(25)20(22,23)24/h5,7-8,16-17H,6,9-12H2,1-4H3,(H,27,28)/t16-,17?/m1/s1
InChIKeySGRPVXGSMSHLKX-TZHYSIJRSA-N
MW481.35 g/mol
LogP5.17
Rot. Bonds5

About (2S)-4-[3-(3-bromo-2-methylphenoxy)propyl]-2-tert-butyl-3-(trifluoromethyl)piperazine-1-carboxylic acid

(2S)-4-[3-(3-bromo-2-methylphenoxy)propyl]-2-tert-butyl-3-(trifluoromethyl)piperazine-1-carboxylic acid (PubChem CID 176886967) has the molecular formula C20H28BrF3N2O3 and a molecular weight of 481.35 g/mol. Its IUPAC name is (2S)-4-[3-(3-bromo-2-methylphenoxy)propyl]-2-tert-butyl-3-(trifluoromethyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-[3-(3-bromo-2-methylphenoxy)propyl]-2-tert-butyl-3-(trifluoromethyl)piperazine-1-carboxylic acid
PubChem CID176886967
Molecular FormulaC20H28BrF3N2O3
Molecular Weight481.35 g/mol
Exact Mass480.12
IUPAC Name(2S)-4-[3-(3-bromo-2-methylphenoxy)propyl]-2-tert-butyl-3-(trifluoromethyl)piperazine-1-carboxylic acid
SMILESCc1c(Br)cccc1OCCCN1CCN(C(=O)O)[C@@H](C(C)(C)C)C1C(F)(F)F
InChIInChI=1S/C20H28BrF3N2O3/c1-13-14(21)7-5-8-15(13)29-12-6-9-25-10-11-26(18(27)28)16(19(2,3)4)17(25)20(22,23)24/h5,7-8,16-17H,6,9-12H2,1-4H3,(H,27,28)/t16-,17?/m1/s1
InChIKeySGRPVXGSMSHLKX-TZHYSIJRSA-N
XLogP5.17
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.35
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-4-[3-(3-bromo-2-methylphenoxy)propyl]-2-tert-butyl-3-(trifluoromethyl)piperazine-1-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[3-(3-bromo-2-methylphenoxy)propyl]-2-tert-butyl-3-(trifluoromethyl)piperazine-1-carboxylic acid?
The IUPAC name of (2S)-4-[3-(3-bromo-2-methylphenoxy)propyl]-2-tert-butyl-3-(trifluoromethyl)piperazine-1-carboxylic acid (CID 176886967) is (2S)-4-[3-(3-bromo-2-methylphenoxy)propyl]-2-tert-butyl-3-(trifluoromethyl)piperazine-1-carboxylic acid.
What is the SMILES notation for (2S)-4-[3-(3-bromo-2-methylphenoxy)propyl]-2-tert-butyl-3-(trifluoromethyl)piperazine-1-carboxylic acid?
The canonical SMILES for (2S)-4-[3-(3-bromo-2-methylphenoxy)propyl]-2-tert-butyl-3-(trifluoromethyl)piperazine-1-carboxylic acid is Cc1c(Br)cccc1OCCCN1CCN(C(=O)O)[C@@H](C(C)(C)C)C1C(F)(F)F.
What is the InChIKey of (2S)-4-[3-(3-bromo-2-methylphenoxy)propyl]-2-tert-butyl-3-(trifluoromethyl)piperazine-1-carboxylic acid?
The InChIKey is SGRPVXGSMSHLKX-TZHYSIJRSA-N. The full InChI is InChI=1S/C20H28BrF3N2O3/c1-13-14(21)7-5-8-15(13)29-12-6-9-25-10-11-26(18(27)28)16(19(2,3)4)17(25)20(22,23)24/h5,7-8,16-17H,6,9-12H2,1-4H3,(H,27,28)/t16-,17?/m1/s1.
What are the key properties of (2S)-4-[3-(3-bromo-2-methylphenoxy)propyl]-2-tert-butyl-3-(trifluoromethyl)piperazine-1-carboxylic acid?
(2S)-4-[3-(3-bromo-2-methylphenoxy)propyl]-2-tert-butyl-3-(trifluoromethyl)piperazine-1-carboxylic acid has a molecular weight of 481.35 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[3-(3-bromo-2-methylphenoxy)propyl]-2-tert-butyl-3-(trifluoromethyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 176886967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).