1-[(3-chloro-4-decoxyphenyl)methyl]-4-ethoxycarbonylpiperidine-4-carboxylic acid;1-[(4-decyl-2,3-difluorophenyl)methyl]-4-ethoxycarbonylpiperidine-4-carboxylic acid

C52H79ClF2N2O9 — CID 158255845

IUPAC1-[(3-chloro-4-decoxyphenyl)methyl]-4-ethoxycarbonylpiperidine-4-carboxylic acid;1-[(4-decyl-2,3-difluorophenyl)methyl]-4-ethoxycarbonylpiperidine-4-carboxylic acid
SMILESCCCCCCCCCCOc1ccc(CN2CCC(C(=O)O)(C(=O)OCC)CC2)cc1Cl.CCCCCCCCCCc1ccc(CN2CCC(C(=O)O)(C(=O)OCC)CC2)c(F)c1F
InChIInChI=1S/C26H40ClNO5.C26H39F2NO4/c1-3-5-6-7-8-9-10-11-18-33-23-13-12-21(19-22(23)27)20-28-16-14-26(15-17-28,24(29)30)25(31)32-4-2;1-3-5-6-7-8-9-10-11-12-20-13-14-21(23(28)22(20)27)19-29-17-15-26(16-18-29,24(30)31)25(32)33-4-2/h12-13,19H,3-11,14-18,20H2,1-2H3,(H,29,30);13-14H,3-12,15-19H2,1-2H3,(H,30,31)
InChIKeyGHGVAMDADNSSMW-UHFFFAOYSA-N
MW949.66 g/mol
LogP11.97
Rot. Bonds29

About 1-[(3-chloro-4-decoxyphenyl)methyl]-4-ethoxycarbonylpiperidine-4-carboxylic acid;1-[(4-decyl-2,3-difluorophenyl)methyl]-4-ethoxycarbonylpiperidine-4-carboxylic acid

1-[(3-chloro-4-decoxyphenyl)methyl]-4-ethoxycarbonylpiperidine-4-carboxylic acid;1-[(4-decyl-2,3-difluorophenyl)methyl]-4-ethoxycarbonylpiperidine-4-carboxylic acid (PubChem CID 158255845) has the molecular formula C52H79ClF2N2O9 and a molecular weight of 949.66 g/mol. Its IUPAC name is 1-[(3-chloro-4-decoxyphenyl)methyl]-4-ethoxycarbonylpiperidine-4-carboxylic acid;1-[(4-decyl-2,3-difluorophenyl)methyl]-4-ethoxycarbonylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(3-chloro-4-decoxyphenyl)methyl]-4-ethoxycarbonylpiperidine-4-carboxylic acid;1-[(4-decyl-2,3-difluorophenyl)methyl]-4-ethoxycarbonylpiperidine-4-carboxylic acid
PubChem CID158255845
Molecular FormulaC52H79ClF2N2O9
Molecular Weight949.66 g/mol
Exact Mass948.54
IUPAC Name1-[(3-chloro-4-decoxyphenyl)methyl]-4-ethoxycarbonylpiperidine-4-carboxylic acid;1-[(4-decyl-2,3-difluorophenyl)methyl]-4-ethoxycarbonylpiperidine-4-carboxylic acid
SMILESCCCCCCCCCCOc1ccc(CN2CCC(C(=O)O)(C(=O)OCC)CC2)cc1Cl.CCCCCCCCCCc1ccc(CN2CCC(C(=O)O)(C(=O)OCC)CC2)c(F)c1F
InChIInChI=1S/C26H40ClNO5.C26H39F2NO4/c1-3-5-6-7-8-9-10-11-18-33-23-13-12-21(19-22(23)27)20-28-16-14-26(15-17-28,24(29)30)25(31)32-4-2;1-3-5-6-7-8-9-10-11-12-20-13-14-21(23(28)22(20)27)19-29-17-15-26(16-18-29,24(30)31)25(32)33-4-2/h12-13,19H,3-11,14-18,20H2,1-2H3,(H,29,30);13-14H,3-12,15-19H2,1-2H3,(H,30,31)
InChIKeyGHGVAMDADNSSMW-UHFFFAOYSA-N
XLogP11.97
TPSA142.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds29
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500949.66
LogP ≤ 511.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-decoxyphenyl)methyl]-4-ethoxycarbonylpiperidine-4-carboxylic acid;1-[(4-decyl-2,3-difluorophenyl)methyl]-4-ethoxycarbonylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[(3-chloro-4-decoxyphenyl)methyl]-4-ethoxycarbonylpiperidine-4-carboxylic acid;1-[(4-decyl-2,3-difluorophenyl)methyl]-4-ethoxycarbonylpiperidine-4-carboxylic acid (CID 158255845) is 1-[(3-chloro-4-decoxyphenyl)methyl]-4-ethoxycarbonylpiperidine-4-carboxylic acid;1-[(4-decyl-2,3-difluorophenyl)methyl]-4-ethoxycarbonylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(3-chloro-4-decoxyphenyl)methyl]-4-ethoxycarbonylpiperidine-4-carboxylic acid;1-[(4-decyl-2,3-difluorophenyl)methyl]-4-ethoxycarbonylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[(3-chloro-4-decoxyphenyl)methyl]-4-ethoxycarbonylpiperidine-4-carboxylic acid;1-[(4-decyl-2,3-difluorophenyl)methyl]-4-ethoxycarbonylpiperidine-4-carboxylic acid is CCCCCCCCCCOc1ccc(CN2CCC(C(=O)O)(C(=O)OCC)CC2)cc1Cl.CCCCCCCCCCc1ccc(CN2CCC(C(=O)O)(C(=O)OCC)CC2)c(F)c1F.
What is the InChIKey of 1-[(3-chloro-4-decoxyphenyl)methyl]-4-ethoxycarbonylpiperidine-4-carboxylic acid;1-[(4-decyl-2,3-difluorophenyl)methyl]-4-ethoxycarbonylpiperidine-4-carboxylic acid?
The InChIKey is GHGVAMDADNSSMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40ClNO5.C26H39F2NO4/c1-3-5-6-7-8-9-10-11-18-33-23-13-12-21(19-22(23)27)20-28-16-14-26(15-17-28,24(29)30)25(31)32-4-2;1-3-5-6-7-8-9-10-11-12-20-13-14-21(23(28)22(20)27)19-29-17-15-26(16-18-29,24(30)31)25(32)33-4-2/h12-13,19H,3-11,14-18,20H2,1-2H3,(H,29,30);13-14H,3-12,15-19H2,1-2H3,(H,30,31).
What are the key properties of 1-[(3-chloro-4-decoxyphenyl)methyl]-4-ethoxycarbonylpiperidine-4-carboxylic acid;1-[(4-decyl-2,3-difluorophenyl)methyl]-4-ethoxycarbonylpiperidine-4-carboxylic acid?
1-[(3-chloro-4-decoxyphenyl)methyl]-4-ethoxycarbonylpiperidine-4-carboxylic acid;1-[(4-decyl-2,3-difluorophenyl)methyl]-4-ethoxycarbonylpiperidine-4-carboxylic acid has a molecular weight of 949.66 g/mol, XLogP of 11.97, 29 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-decoxyphenyl)methyl]-4-ethoxycarbonylpiperidine-4-carboxylic acid;1-[(4-decyl-2,3-difluorophenyl)methyl]-4-ethoxycarbonylpiperidine-4-carboxylic acid is sourced from PubChem (CID 158255845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).