(2R)-2-methyl-4-[(4,5,6-trichloro-3-fluoro-2-pyridinyl)methyl]piperidine-1,4-dicarboxylic acid

C14H14Cl3FN2O4 — CID 175405555

IUPAC(2R)-2-methyl-4-[(4,5,6-trichloro-3-fluoro-2-pyridinyl)methyl]piperidine-1,4-dicarboxylic acid
SMILESC[C@@H]1CC(Cc2nc(Cl)c(Cl)c(Cl)c2F)(C(=O)O)CCN1C(=O)O
InChIInChI=1S/C14H14Cl3FN2O4/c1-6-4-14(12(21)22,2-3-20(6)13(23)24)5-7-10(18)8(15)9(16)11(17)19-7/h6H,2-5H2,1H3,(H,21,22)(H,23,24)/t6-,14?/m1/s1
InChIKeyFTQPYFNMJNJRPI-NFSFSXTOSA-N
MW399.63 g/mol
LogP3.96
Rot. Bonds3

About (2R)-2-methyl-4-[(4,5,6-trichloro-3-fluoro-2-pyridinyl)methyl]piperidine-1,4-dicarboxylic acid

(2R)-2-methyl-4-[(4,5,6-trichloro-3-fluoro-2-pyridinyl)methyl]piperidine-1,4-dicarboxylic acid (PubChem CID 175405555) has the molecular formula C14H14Cl3FN2O4 and a molecular weight of 399.63 g/mol. Its IUPAC name is (2R)-2-methyl-4-[(4,5,6-trichloro-3-fluoro-2-pyridinyl)methyl]piperidine-1,4-dicarboxylic acid.

Molecular Properties

Compound Name(2R)-2-methyl-4-[(4,5,6-trichloro-3-fluoro-2-pyridinyl)methyl]piperidine-1,4-dicarboxylic acid
PubChem CID175405555
Molecular FormulaC14H14Cl3FN2O4
Molecular Weight399.63 g/mol
Exact Mass398.00
IUPAC Name(2R)-2-methyl-4-[(4,5,6-trichloro-3-fluoro-2-pyridinyl)methyl]piperidine-1,4-dicarboxylic acid
SMILESC[C@@H]1CC(Cc2nc(Cl)c(Cl)c(Cl)c2F)(C(=O)O)CCN1C(=O)O
InChIInChI=1S/C14H14Cl3FN2O4/c1-6-4-14(12(21)22,2-3-20(6)13(23)24)5-7-10(18)8(15)9(16)11(17)19-7/h6H,2-5H2,1H3,(H,21,22)(H,23,24)/t6-,14?/m1/s1
InChIKeyFTQPYFNMJNJRPI-NFSFSXTOSA-N
XLogP3.96
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.63
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-4-[(4,5,6-trichloro-3-fluoro-2-pyridinyl)methyl]piperidine-1,4-dicarboxylic acid?
The IUPAC name of (2R)-2-methyl-4-[(4,5,6-trichloro-3-fluoro-2-pyridinyl)methyl]piperidine-1,4-dicarboxylic acid (CID 175405555) is (2R)-2-methyl-4-[(4,5,6-trichloro-3-fluoro-2-pyridinyl)methyl]piperidine-1,4-dicarboxylic acid.
What is the SMILES notation for (2R)-2-methyl-4-[(4,5,6-trichloro-3-fluoro-2-pyridinyl)methyl]piperidine-1,4-dicarboxylic acid?
The canonical SMILES for (2R)-2-methyl-4-[(4,5,6-trichloro-3-fluoro-2-pyridinyl)methyl]piperidine-1,4-dicarboxylic acid is C[C@@H]1CC(Cc2nc(Cl)c(Cl)c(Cl)c2F)(C(=O)O)CCN1C(=O)O.
What is the InChIKey of (2R)-2-methyl-4-[(4,5,6-trichloro-3-fluoro-2-pyridinyl)methyl]piperidine-1,4-dicarboxylic acid?
The InChIKey is FTQPYFNMJNJRPI-NFSFSXTOSA-N. The full InChI is InChI=1S/C14H14Cl3FN2O4/c1-6-4-14(12(21)22,2-3-20(6)13(23)24)5-7-10(18)8(15)9(16)11(17)19-7/h6H,2-5H2,1H3,(H,21,22)(H,23,24)/t6-,14?/m1/s1.
What are the key properties of (2R)-2-methyl-4-[(4,5,6-trichloro-3-fluoro-2-pyridinyl)methyl]piperidine-1,4-dicarboxylic acid?
(2R)-2-methyl-4-[(4,5,6-trichloro-3-fluoro-2-pyridinyl)methyl]piperidine-1,4-dicarboxylic acid has a molecular weight of 399.63 g/mol, XLogP of 3.96, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-4-[(4,5,6-trichloro-3-fluoro-2-pyridinyl)methyl]piperidine-1,4-dicarboxylic acid is sourced from PubChem (CID 175405555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).