ethane;2-methyl-2-(4-prop-2-enoxycarbonylpiperazin-1-yl)butanoic acid;N-(2,2,2-trifluoroethyl)formamide

C20H38F3N3O5 — CID 142189471

IUPACethane;2-methyl-2-(4-prop-2-enoxycarbonylpiperazin-1-yl)butanoic acid;N-(2,2,2-trifluoroethyl)formamide
SMILESC=CCOC(=O)N1CCN(C(C)(CC)C(=O)O)CC1.CC.CC.O=CNCC(F)(F)F
InChIInChI=1S/C13H22N2O4.C3H4F3NO.2C2H6/c1-4-10-19-12(18)14-6-8-15(9-7-14)13(3,5-2)11(16)17;4-3(5,6)1-7-2-8;2*1-2/h4H,1,5-10H2,2-3H3,(H,16,17);2H,1H2,(H,7,8);2*1-2H3
InChIKeyKLFRMXILHKXIMC-UHFFFAOYSA-N
MW457.53 g/mol
LogP3.53
Rot. Bonds7

About ethane;2-methyl-2-(4-prop-2-enoxycarbonylpiperazin-1-yl)butanoic acid;N-(2,2,2-trifluoroethyl)formamide

ethane;2-methyl-2-(4-prop-2-enoxycarbonylpiperazin-1-yl)butanoic acid;N-(2,2,2-trifluoroethyl)formamide (PubChem CID 142189471) has the molecular formula C20H38F3N3O5 and a molecular weight of 457.53 g/mol. Its IUPAC name is ethane;2-methyl-2-(4-prop-2-enoxycarbonylpiperazin-1-yl)butanoic acid;N-(2,2,2-trifluoroethyl)formamide.

Molecular Properties

Compound Nameethane;2-methyl-2-(4-prop-2-enoxycarbonylpiperazin-1-yl)butanoic acid;N-(2,2,2-trifluoroethyl)formamide
PubChem CID142189471
Molecular FormulaC20H38F3N3O5
Molecular Weight457.53 g/mol
Exact Mass457.28
IUPAC Nameethane;2-methyl-2-(4-prop-2-enoxycarbonylpiperazin-1-yl)butanoic acid;N-(2,2,2-trifluoroethyl)formamide
SMILESC=CCOC(=O)N1CCN(C(C)(CC)C(=O)O)CC1.CC.CC.O=CNCC(F)(F)F
InChIInChI=1S/C13H22N2O4.C3H4F3NO.2C2H6/c1-4-10-19-12(18)14-6-8-15(9-7-14)13(3,5-2)11(16)17;4-3(5,6)1-7-2-8;2*1-2/h4H,1,5-10H2,2-3H3,(H,16,17);2H,1H2,(H,7,8);2*1-2H3
InChIKeyKLFRMXILHKXIMC-UHFFFAOYSA-N
XLogP3.53
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethane;2-methyl-2-(4-prop-2-enoxycarbonylpiperazin-1-yl)butanoic acid;N-(2,2,2-trifluoroethyl)formamide 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 ethane;2-methyl-2-(4-prop-2-enoxycarbonylpiperazin-1-yl)butanoic acid;N-(2,2,2-trifluoroethyl)formamide?
The IUPAC name of ethane;2-methyl-2-(4-prop-2-enoxycarbonylpiperazin-1-yl)butanoic acid;N-(2,2,2-trifluoroethyl)formamide (CID 142189471) is ethane;2-methyl-2-(4-prop-2-enoxycarbonylpiperazin-1-yl)butanoic acid;N-(2,2,2-trifluoroethyl)formamide.
What is the SMILES notation for ethane;2-methyl-2-(4-prop-2-enoxycarbonylpiperazin-1-yl)butanoic acid;N-(2,2,2-trifluoroethyl)formamide?
The canonical SMILES for ethane;2-methyl-2-(4-prop-2-enoxycarbonylpiperazin-1-yl)butanoic acid;N-(2,2,2-trifluoroethyl)formamide is C=CCOC(=O)N1CCN(C(C)(CC)C(=O)O)CC1.CC.CC.O=CNCC(F)(F)F.
What is the InChIKey of ethane;2-methyl-2-(4-prop-2-enoxycarbonylpiperazin-1-yl)butanoic acid;N-(2,2,2-trifluoroethyl)formamide?
The InChIKey is KLFRMXILHKXIMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4.C3H4F3NO.2C2H6/c1-4-10-19-12(18)14-6-8-15(9-7-14)13(3,5-2)11(16)17;4-3(5,6)1-7-2-8;2*1-2/h4H,1,5-10H2,2-3H3,(H,16,17);2H,1H2,(H,7,8);2*1-2H3.
What are the key properties of ethane;2-methyl-2-(4-prop-2-enoxycarbonylpiperazin-1-yl)butanoic acid;N-(2,2,2-trifluoroethyl)formamide?
ethane;2-methyl-2-(4-prop-2-enoxycarbonylpiperazin-1-yl)butanoic acid;N-(2,2,2-trifluoroethyl)formamide has a molecular weight of 457.53 g/mol, XLogP of 3.53, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methyl-2-(4-prop-2-enoxycarbonylpiperazin-1-yl)butanoic acid;N-(2,2,2-trifluoroethyl)formamide is sourced from PubChem (CID 142189471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).