4-[[4-methyl-1-[6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]piperidin-4-yl]methoxy]-4-oxobutanoic acid

C19H29F3N2O6 — CID 134168410

IUPAC4-[[4-methyl-1-[6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]piperidin-4-yl]methoxy]-4-oxobutanoic acid
SMILESCC1(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)
InChIKeyPWXZQJLAJMTTFZ-UHFFFAOYSA-N
MW438.44 g/mol
LogP2.26
Rot. Bonds11

About 4-[[4-methyl-1-[6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]piperidin-4-yl]methoxy]-4-oxobutanoic acid

4-[[4-methyl-1-[6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]piperidin-4-yl]methoxy]-4-oxobutanoic acid (PubChem CID 134168410) has the molecular formula C19H29F3N2O6 and a molecular weight of 438.44 g/mol. Its IUPAC name is 4-[[4-methyl-1-[6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]piperidin-4-yl]methoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[4-methyl-1-[6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]piperidin-4-yl]methoxy]-4-oxobutanoic acid
PubChem CID134168410
Molecular FormulaC19H29F3N2O6
Molecular Weight438.44 g/mol
Exact Mass438.20
IUPAC Name4-[[4-methyl-1-[6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]piperidin-4-yl]methoxy]-4-oxobutanoic acid
SMILESCC1(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)
InChIKeyPWXZQJLAJMTTFZ-UHFFFAOYSA-N
XLogP2.26
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
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-[[4-methyl-1-[6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]piperidin-4-yl]methoxy]-4-oxobutanoic 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

2,2,2-trifluoro-N-[6-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-6-oxohexyl]acetamide
CID 134168398
N-[6-[4-ethyl-4-(hydroxymethyl)piperidin-1-yl]-6-oxohexyl]-2,2,2-trifluoroacetamide
CID 134168401
[4-(Hydroxymethyl)-1-[6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]piperidin-4-yl]methyl acetate
CID 134179215
2,2,2-trifluoro-N-[6-[4-(hydroxymethyl)-4-(methoxymethyl)piperidin-1-yl]-6-oxohexyl]acetamide
CID 145444585
4-[[4-(Iodooxymethyl)-1-[6-[6-[(2,2,2-trifluoroacetyl)amino]hexanoylamino]hexanoyl]piperidin-4-yl]methoxy]-4-oxobutanoic acid
CID 155088997
N-[6-[4,4-bis(methoxymethyl)piperidin-1-yl]-6-oxohexyl]-2,2,2-trifluoroacetamide
CID 158070102
6-acetamidohexanoic acid;N-[6-[4,4-bis(hydroxymethyl)piperidin-1-yl]-6-oxohexyl]-2,2,2-trifluoroacetamide
CID 158949358
4-[[1-[6-(Hept-6-ynoylamino)hexanoyl]-4-methylpiperidin-4-yl]methoxy]-4-oxobutanoic acid
CID 134168446
4-[[1-(6-Formamidohexanoyl)-4-(iodoperoxymethyl)piperidin-4-yl]methoxy]-4-oxobutanoic acid
CID 134184653
4-[[1-[6-(Hept-6-ynoylamino)hexanoyl]-4-(tritiomethyl)piperidin-4-yl]methoxy]-4-oxobutanoic acid
CID 140837323
2,2,2-trifluoro-N-[6-[4-(hydroxymethyl)-4-(tritiomethyl)piperidin-1-yl]-6-oxohexyl]acetamide
CID 140837338
4-Oxo-4-[[1-[6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]-4-(tritiomethyl)piperidin-4-yl]methoxy]butanoic acid
CID 140837348

Frequently Asked Questions

What is the IUPAC name of 4-[[4-methyl-1-[6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]piperidin-4-yl]methoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[[4-methyl-1-[6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]piperidin-4-yl]methoxy]-4-oxobutanoic acid (CID 134168410) is 4-[[4-methyl-1-[6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]piperidin-4-yl]methoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[4-methyl-1-[6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]piperidin-4-yl]methoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[[4-methyl-1-[6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]piperidin-4-yl]methoxy]-4-oxobutanoic acid is CC1(COC(=O)CCC(=O)O)CCN(C(=O)CCCCCNC(=O)C(F)(F)F)CC1.
What is the InChIKey of 4-[[4-methyl-1-[6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]piperidin-4-yl]methoxy]-4-oxobutanoic acid?
The InChIKey is PWXZQJLAJMTTFZ-UHFFFAOYSA-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).
What are the key properties of 4-[[4-methyl-1-[6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]piperidin-4-yl]methoxy]-4-oxobutanoic acid?
4-[[4-methyl-1-[6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]piperidin-4-yl]methoxy]-4-oxobutanoic acid has a molecular weight of 438.44 g/mol, XLogP of 2.26, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-methyl-1-[6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]piperidin-4-yl]methoxy]-4-oxobutanoic acid is sourced from PubChem (CID 134168410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).