4-[4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoic acid;4-methylbenzenesulfonic acid;hydrate

C28H35ClN2O7S — CID 42636349

IUPAC4-[4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoic acid;4-methylbenzenesulfonic acid;hydrate
SMILESCc1ccc(S(=O)(=O)O)cc1.O.O=C(O)CCCN1CCC(O[C@@H](c2ccc(Cl)cc2)c2ccccn2)CC1
InChIInChI=1S/C21H25ClN2O3.C7H8O3S.H2O/c22-17-8-6-16(7-9-17)21(19-4-1-2-12-23-19)27-18-10-14-24(15-11-18)13-3-5-20(25)26;1-6-2-4-7(5-3-6)11(8,9)10;/h1-2,4,6-9,12,18,21H,3,5,10-11,13-15H2,(H,25,26);2-5H,1H3,(H,8,9,10);1H2/t21-;;/m0../s1
InChIKeyXGXMTWALMSGKOG-FGJQBABTSA-N
MW579.12 g/mol
LogP4.59
Rot. Bonds9

About 4-[4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoic acid;4-methylbenzenesulfonic acid;hydrate

4-[4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoic acid;4-methylbenzenesulfonic acid;hydrate (PubChem CID 42636349) has the molecular formula C28H35ClN2O7S and a molecular weight of 579.12 g/mol. Its IUPAC name is 4-[4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoic acid;4-methylbenzenesulfonic acid;hydrate.

Molecular Properties

Compound Name4-[4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoic acid;4-methylbenzenesulfonic acid;hydrate
PubChem CID42636349
Molecular FormulaC28H35ClN2O7S
Molecular Weight579.12 g/mol
Exact Mass578.19
IUPAC Name4-[4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoic acid;4-methylbenzenesulfonic acid;hydrate
SMILESCc1ccc(S(=O)(=O)O)cc1.O.O=C(O)CCCN1CCC(O[C@@H](c2ccc(Cl)cc2)c2ccccn2)CC1
InChIInChI=1S/C21H25ClN2O3.C7H8O3S.H2O/c22-17-8-6-16(7-9-17)21(19-4-1-2-12-23-19)27-18-10-14-24(15-11-18)13-3-5-20(25)26;1-6-2-4-7(5-3-6)11(8,9)10;/h1-2,4,6-9,12,18,21H,3,5,10-11,13-15H2,(H,25,26);2-5H,1H3,(H,8,9,10);1H2/t21-;;/m0../s1
InChIKeyXGXMTWALMSGKOG-FGJQBABTSA-N
XLogP4.59
TPSA148.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.12
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoic acid;4-methylbenzenesulfonic acid;hydrate?
The IUPAC name of 4-[4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoic acid;4-methylbenzenesulfonic acid;hydrate (CID 42636349) is 4-[4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoic acid;4-methylbenzenesulfonic acid;hydrate.
What is the SMILES notation for 4-[4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoic acid;4-methylbenzenesulfonic acid;hydrate?
The canonical SMILES for 4-[4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoic acid;4-methylbenzenesulfonic acid;hydrate is Cc1ccc(S(=O)(=O)O)cc1.O.O=C(O)CCCN1CCC(O[C@@H](c2ccc(Cl)cc2)c2ccccn2)CC1.
What is the InChIKey of 4-[4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoic acid;4-methylbenzenesulfonic acid;hydrate?
The InChIKey is XGXMTWALMSGKOG-FGJQBABTSA-N. The full InChI is InChI=1S/C21H25ClN2O3.C7H8O3S.H2O/c22-17-8-6-16(7-9-17)21(19-4-1-2-12-23-19)27-18-10-14-24(15-11-18)13-3-5-20(25)26;1-6-2-4-7(5-3-6)11(8,9)10;/h1-2,4,6-9,12,18,21H,3,5,10-11,13-15H2,(H,25,26);2-5H,1H3,(H,8,9,10);1H2/t21-;;/m0../s1.
What are the key properties of 4-[4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoic acid;4-methylbenzenesulfonic acid;hydrate?
4-[4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoic acid;4-methylbenzenesulfonic acid;hydrate has a molecular weight of 579.12 g/mol, XLogP of 4.59, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoic acid;4-methylbenzenesulfonic acid;hydrate is sourced from PubChem (CID 42636349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).