2-(2-chloro-4-fluorophenyl)piperidine-1,4-dicarboxylic acid;methyl 2-(2-chloro-4-fluorophenyl)piperidine-4-carboxylate;hydrochloride

C26H29Cl3F2N2O6 — CID 66731695

IUPAC2-(2-chloro-4-fluorophenyl)piperidine-1,4-dicarboxylic acid;methyl 2-(2-chloro-4-fluorophenyl)piperidine-4-carboxylate;hydrochloride
SMILESCOC(=O)C1CCNC(c2ccc(F)cc2Cl)C1.Cl.O=C(O)C1CCN(C(=O)O)C(c2ccc(F)cc2Cl)C1
InChIInChI=1S/C13H13ClFNO4.C13H15ClFNO2.ClH/c14-10-6-8(15)1-2-9(10)11-5-7(12(17)18)3-4-16(11)13(19)20;1-18-13(17)8-4-5-16-12(6-8)10-3-2-9(15)7-11(10)14;/h1-2,6-7,11H,3-5H2,(H,17,18)(H,19,20);2-3,7-8,12,16H,4-6H2,1H3;1H
InChIKeyWHSYKQRPOSLPRL-UHFFFAOYSA-N
MW609.88 g/mol
LogP6.11
Rot. Bonds4

About 2-(2-chloro-4-fluorophenyl)piperidine-1,4-dicarboxylic acid;methyl 2-(2-chloro-4-fluorophenyl)piperidine-4-carboxylate;hydrochloride

2-(2-chloro-4-fluorophenyl)piperidine-1,4-dicarboxylic acid;methyl 2-(2-chloro-4-fluorophenyl)piperidine-4-carboxylate;hydrochloride (PubChem CID 66731695) has the molecular formula C26H29Cl3F2N2O6 and a molecular weight of 609.88 g/mol. Its IUPAC name is 2-(2-chloro-4-fluorophenyl)piperidine-1,4-dicarboxylic acid;methyl 2-(2-chloro-4-fluorophenyl)piperidine-4-carboxylate;hydrochloride.

Molecular Properties

Compound Name2-(2-chloro-4-fluorophenyl)piperidine-1,4-dicarboxylic acid;methyl 2-(2-chloro-4-fluorophenyl)piperidine-4-carboxylate;hydrochloride
PubChem CID66731695
Molecular FormulaC26H29Cl3F2N2O6
Molecular Weight609.88 g/mol
Exact Mass608.11
IUPAC Name2-(2-chloro-4-fluorophenyl)piperidine-1,4-dicarboxylic acid;methyl 2-(2-chloro-4-fluorophenyl)piperidine-4-carboxylate;hydrochloride
SMILESCOC(=O)C1CCNC(c2ccc(F)cc2Cl)C1.Cl.O=C(O)C1CCN(C(=O)O)C(c2ccc(F)cc2Cl)C1
InChIInChI=1S/C13H13ClFNO4.C13H15ClFNO2.ClH/c14-10-6-8(15)1-2-9(10)11-5-7(12(17)18)3-4-16(11)13(19)20;1-18-13(17)8-4-5-16-12(6-8)10-3-2-9(15)7-11(10)14;/h1-2,6-7,11H,3-5H2,(H,17,18)(H,19,20);2-3,7-8,12,16H,4-6H2,1H3;1H
InChIKeyWHSYKQRPOSLPRL-UHFFFAOYSA-N
XLogP6.11
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.88
LogP ≤ 56.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-fluorophenyl)piperidine-1,4-dicarboxylic acid;methyl 2-(2-chloro-4-fluorophenyl)piperidine-4-carboxylate;hydrochloride?
The IUPAC name of 2-(2-chloro-4-fluorophenyl)piperidine-1,4-dicarboxylic acid;methyl 2-(2-chloro-4-fluorophenyl)piperidine-4-carboxylate;hydrochloride (CID 66731695) is 2-(2-chloro-4-fluorophenyl)piperidine-1,4-dicarboxylic acid;methyl 2-(2-chloro-4-fluorophenyl)piperidine-4-carboxylate;hydrochloride.
What is the SMILES notation for 2-(2-chloro-4-fluorophenyl)piperidine-1,4-dicarboxylic acid;methyl 2-(2-chloro-4-fluorophenyl)piperidine-4-carboxylate;hydrochloride?
The canonical SMILES for 2-(2-chloro-4-fluorophenyl)piperidine-1,4-dicarboxylic acid;methyl 2-(2-chloro-4-fluorophenyl)piperidine-4-carboxylate;hydrochloride is COC(=O)C1CCNC(c2ccc(F)cc2Cl)C1.Cl.O=C(O)C1CCN(C(=O)O)C(c2ccc(F)cc2Cl)C1.
What is the InChIKey of 2-(2-chloro-4-fluorophenyl)piperidine-1,4-dicarboxylic acid;methyl 2-(2-chloro-4-fluorophenyl)piperidine-4-carboxylate;hydrochloride?
The InChIKey is WHSYKQRPOSLPRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFNO4.C13H15ClFNO2.ClH/c14-10-6-8(15)1-2-9(10)11-5-7(12(17)18)3-4-16(11)13(19)20;1-18-13(17)8-4-5-16-12(6-8)10-3-2-9(15)7-11(10)14;/h1-2,6-7,11H,3-5H2,(H,17,18)(H,19,20);2-3,7-8,12,16H,4-6H2,1H3;1H.
What are the key properties of 2-(2-chloro-4-fluorophenyl)piperidine-1,4-dicarboxylic acid;methyl 2-(2-chloro-4-fluorophenyl)piperidine-4-carboxylate;hydrochloride?
2-(2-chloro-4-fluorophenyl)piperidine-1,4-dicarboxylic acid;methyl 2-(2-chloro-4-fluorophenyl)piperidine-4-carboxylate;hydrochloride has a molecular weight of 609.88 g/mol, XLogP of 6.11, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-fluorophenyl)piperidine-1,4-dicarboxylic acid;methyl 2-(2-chloro-4-fluorophenyl)piperidine-4-carboxylate;hydrochloride is sourced from PubChem (CID 66731695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).