4-oxo-4-[[1-[6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]-4-(tritiomethyl)piperidin-4-yl]methoxy]butanoic acid

C19H29F3N2O6 — CID 140837348

IUPAC4-oxo-4-[[1-[6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]-4-(tritiomethyl)piperidin-4-yl]methoxy]butanoic acid
SMILES[3H]CC1(COC(=O)CCC(=O)O)CCN(C(=O)CCCCCNC(=O)C(F)(F)F)CC1
InChIInChI=1S/C19H29F3N2O6/c1-18(13-30-16(28)7-6-15(26)27)8-11-24(12-9-18)14(25)5-3-2-4-10-23-17(29)19(20,21)22/h2-13H2,1H3,(H,23,29)(H,26,27)/i1T
InChIKeyPWXZQJLAJMTTFZ-CNRUNOGKSA-N
MW440.45 g/mol
LogP2.26
Rot. Bonds12

About 4-oxo-4-[[1-[6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]-4-(tritiomethyl)piperidin-4-yl]methoxy]butanoic acid

4-oxo-4-[[1-[6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]-4-(tritiomethyl)piperidin-4-yl]methoxy]butanoic acid (PubChem CID 140837348) has the molecular formula C19H29F3N2O6 and a molecular weight of 440.45 g/mol. Its IUPAC name is 4-oxo-4-[[1-[6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]-4-(tritiomethyl)piperidin-4-yl]methoxy]butanoic acid.

Molecular Properties

Compound Name4-oxo-4-[[1-[6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]-4-(tritiomethyl)piperidin-4-yl]methoxy]butanoic acid
PubChem CID140837348
Molecular FormulaC19H29F3N2O6
Molecular Weight440.45 g/mol
Exact Mass440.21
IUPAC Name4-oxo-4-[[1-[6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]-4-(tritiomethyl)piperidin-4-yl]methoxy]butanoic acid
SMILES[3H]CC1(COC(=O)CCC(=O)O)CCN(C(=O)CCCCCNC(=O)C(F)(F)F)CC1
InChIInChI=1S/C19H29F3N2O6/c1-18(13-30-16(28)7-6-15(26)27)8-11-24(12-9-18)14(25)5-3-2-4-10-23-17(29)19(20,21)22/h2-13H2,1H3,(H,23,29)(H,26,27)/i1T
InChIKeyPWXZQJLAJMTTFZ-CNRUNOGKSA-N
XLogP2.26
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-oxo-4-[[1-[6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]-4-(tritiomethyl)piperidin-4-yl]methoxy]butanoic 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 4-oxo-4-[[1-[6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]-4-(tritiomethyl)piperidin-4-yl]methoxy]butanoic acid?
The IUPAC name of 4-oxo-4-[[1-[6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]-4-(tritiomethyl)piperidin-4-yl]methoxy]butanoic acid (CID 140837348) is 4-oxo-4-[[1-[6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]-4-(tritiomethyl)piperidin-4-yl]methoxy]butanoic acid.
What is the SMILES notation for 4-oxo-4-[[1-[6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]-4-(tritiomethyl)piperidin-4-yl]methoxy]butanoic acid?
The canonical SMILES for 4-oxo-4-[[1-[6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]-4-(tritiomethyl)piperidin-4-yl]methoxy]butanoic acid is [3H]CC1(COC(=O)CCC(=O)O)CCN(C(=O)CCCCCNC(=O)C(F)(F)F)CC1.
What is the InChIKey of 4-oxo-4-[[1-[6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]-4-(tritiomethyl)piperidin-4-yl]methoxy]butanoic acid?
The InChIKey is PWXZQJLAJMTTFZ-CNRUNOGKSA-N. The full InChI is InChI=1S/C19H29F3N2O6/c1-18(13-30-16(28)7-6-15(26)27)8-11-24(12-9-18)14(25)5-3-2-4-10-23-17(29)19(20,21)22/h2-13H2,1H3,(H,23,29)(H,26,27)/i1T.
What are the key properties of 4-oxo-4-[[1-[6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]-4-(tritiomethyl)piperidin-4-yl]methoxy]butanoic acid?
4-oxo-4-[[1-[6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]-4-(tritiomethyl)piperidin-4-yl]methoxy]butanoic acid has a molecular weight of 440.45 g/mol, XLogP of 2.26, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[[1-[6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]-4-(tritiomethyl)piperidin-4-yl]methoxy]butanoic acid is sourced from PubChem (CID 140837348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).