(3S)-6-oxo-3-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]-6-[1-(thiophene-2-carbonyl)piperidin-4-yl]hexanoic acid

C24H23F4NO6S — CID 145399546

IUPAC(3S)-6-oxo-3-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]-6-[1-(thiophene-2-carbonyl)piperidin-4-yl]hexanoic acid
SMILESO=C(O)C[C@H](CCC(=O)C1CCN(C(=O)c2cccs2)CC1)C(=O)COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C24H23F4NO6S/c25-15-11-16(26)22(28)23(21(15)27)35-12-18(31)14(10-20(32)33)3-4-17(30)13-5-7-29(8-6-13)24(34)19-2-1-9-36-19/h1-2,9,11,13-14H,3-8,10,12H2,(H,32,33)/t14-/m0/s1
InChIKeyOPQXSOJUMAWXEF-AWEZNQCLSA-N
MW529.51 g/mol
LogP4.24
Rot. Bonds11

About (3S)-6-oxo-3-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]-6-[1-(thiophene-2-carbonyl)piperidin-4-yl]hexanoic acid

(3S)-6-oxo-3-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]-6-[1-(thiophene-2-carbonyl)piperidin-4-yl]hexanoic acid (PubChem CID 145399546) has the molecular formula C24H23F4NO6S and a molecular weight of 529.51 g/mol. Its IUPAC name is (3S)-6-oxo-3-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]-6-[1-(thiophene-2-carbonyl)piperidin-4-yl]hexanoic acid.

Molecular Properties

Compound Name(3S)-6-oxo-3-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]-6-[1-(thiophene-2-carbonyl)piperidin-4-yl]hexanoic acid
PubChem CID145399546
Molecular FormulaC24H23F4NO6S
Molecular Weight529.51 g/mol
Exact Mass529.12
IUPAC Name(3S)-6-oxo-3-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]-6-[1-(thiophene-2-carbonyl)piperidin-4-yl]hexanoic acid
SMILESO=C(O)C[C@H](CCC(=O)C1CCN(C(=O)c2cccs2)CC1)C(=O)COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C24H23F4NO6S/c25-15-11-16(26)22(28)23(21(15)27)35-12-18(31)14(10-20(32)33)3-4-17(30)13-5-7-29(8-6-13)24(34)19-2-1-9-36-19/h1-2,9,11,13-14H,3-8,10,12H2,(H,32,33)/t14-/m0/s1
InChIKeyOPQXSOJUMAWXEF-AWEZNQCLSA-N
XLogP4.24
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.51
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze (3S)-6-oxo-3-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]-6-[1-(thiophene-2-carbonyl)piperidin-4-yl]hexanoic 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 (3S)-6-oxo-3-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]-6-[1-(thiophene-2-carbonyl)piperidin-4-yl]hexanoic acid?
The IUPAC name of (3S)-6-oxo-3-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]-6-[1-(thiophene-2-carbonyl)piperidin-4-yl]hexanoic acid (CID 145399546) is (3S)-6-oxo-3-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]-6-[1-(thiophene-2-carbonyl)piperidin-4-yl]hexanoic acid.
What is the SMILES notation for (3S)-6-oxo-3-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]-6-[1-(thiophene-2-carbonyl)piperidin-4-yl]hexanoic acid?
The canonical SMILES for (3S)-6-oxo-3-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]-6-[1-(thiophene-2-carbonyl)piperidin-4-yl]hexanoic acid is O=C(O)C[C@H](CCC(=O)C1CCN(C(=O)c2cccs2)CC1)C(=O)COc1c(F)c(F)cc(F)c1F.
What is the InChIKey of (3S)-6-oxo-3-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]-6-[1-(thiophene-2-carbonyl)piperidin-4-yl]hexanoic acid?
The InChIKey is OPQXSOJUMAWXEF-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H23F4NO6S/c25-15-11-16(26)22(28)23(21(15)27)35-12-18(31)14(10-20(32)33)3-4-17(30)13-5-7-29(8-6-13)24(34)19-2-1-9-36-19/h1-2,9,11,13-14H,3-8,10,12H2,(H,32,33)/t14-/m0/s1.
What are the key properties of (3S)-6-oxo-3-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]-6-[1-(thiophene-2-carbonyl)piperidin-4-yl]hexanoic acid?
(3S)-6-oxo-3-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]-6-[1-(thiophene-2-carbonyl)piperidin-4-yl]hexanoic acid has a molecular weight of 529.51 g/mol, XLogP of 4.24, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-oxo-3-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]-6-[1-(thiophene-2-carbonyl)piperidin-4-yl]hexanoic acid is sourced from PubChem (CID 145399546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).