[4-chloro-5-[[2-chloro-4-fluoro-5-(piperidine-1-carbonyloxy)phenyl]disulfanyl]-2-fluorophenyl] piperidine-1-carboxylate

C24H24Cl2F2N2O4S2 — CID 155075221

IUPAC[4-chloro-5-[[2-chloro-4-fluoro-5-(piperidine-1-carbonyloxy)phenyl]disulfanyl]-2-fluorophenyl] piperidine-1-carboxylate
SMILESO=C(Oc1cc(SSc2cc(OC(=O)N3CCCCC3)c(F)cc2Cl)c(Cl)cc1F)N1CCCCC1
InChIInChI=1S/C24H24Cl2F2N2O4S2/c25-15-11-17(27)19(33-23(31)29-7-3-1-4-8-29)13-21(15)35-36-22-14-20(18(28)12-16(22)26)34-24(32)30-9-5-2-6-10-30/h11-14H,1-10H2
InChIKeyQSXADUVJLOAOCS-UHFFFAOYSA-N
MW577.50 g/mol
LogP8.04
Rot. Bonds5

About [4-chloro-5-[[2-chloro-4-fluoro-5-(piperidine-1-carbonyloxy)phenyl]disulfanyl]-2-fluorophenyl] piperidine-1-carboxylate

[4-chloro-5-[[2-chloro-4-fluoro-5-(piperidine-1-carbonyloxy)phenyl]disulfanyl]-2-fluorophenyl] piperidine-1-carboxylate (PubChem CID 155075221) has the molecular formula C24H24Cl2F2N2O4S2 and a molecular weight of 577.50 g/mol. Its IUPAC name is [4-chloro-5-[[2-chloro-4-fluoro-5-(piperidine-1-carbonyloxy)phenyl]disulfanyl]-2-fluorophenyl] piperidine-1-carboxylate.

Molecular Properties

Compound Name[4-chloro-5-[[2-chloro-4-fluoro-5-(piperidine-1-carbonyloxy)phenyl]disulfanyl]-2-fluorophenyl] piperidine-1-carboxylate
PubChem CID155075221
Molecular FormulaC24H24Cl2F2N2O4S2
Molecular Weight577.50 g/mol
Exact Mass576.05
IUPAC Name[4-chloro-5-[[2-chloro-4-fluoro-5-(piperidine-1-carbonyloxy)phenyl]disulfanyl]-2-fluorophenyl] piperidine-1-carboxylate
SMILESO=C(Oc1cc(SSc2cc(OC(=O)N3CCCCC3)c(F)cc2Cl)c(Cl)cc1F)N1CCCCC1
InChIInChI=1S/C24H24Cl2F2N2O4S2/c25-15-11-17(27)19(33-23(31)29-7-3-1-4-8-29)13-21(15)35-36-22-14-20(18(28)12-16(22)26)34-24(32)30-9-5-2-6-10-30/h11-14H,1-10H2
InChIKeyQSXADUVJLOAOCS-UHFFFAOYSA-N
XLogP8.04
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.50
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-5-[[2-chloro-4-fluoro-5-(piperidine-1-carbonyloxy)phenyl]disulfanyl]-2-fluorophenyl] piperidine-1-carboxylate?
The IUPAC name of [4-chloro-5-[[2-chloro-4-fluoro-5-(piperidine-1-carbonyloxy)phenyl]disulfanyl]-2-fluorophenyl] piperidine-1-carboxylate (CID 155075221) is [4-chloro-5-[[2-chloro-4-fluoro-5-(piperidine-1-carbonyloxy)phenyl]disulfanyl]-2-fluorophenyl] piperidine-1-carboxylate.
What is the SMILES notation for [4-chloro-5-[[2-chloro-4-fluoro-5-(piperidine-1-carbonyloxy)phenyl]disulfanyl]-2-fluorophenyl] piperidine-1-carboxylate?
The canonical SMILES for [4-chloro-5-[[2-chloro-4-fluoro-5-(piperidine-1-carbonyloxy)phenyl]disulfanyl]-2-fluorophenyl] piperidine-1-carboxylate is O=C(Oc1cc(SSc2cc(OC(=O)N3CCCCC3)c(F)cc2Cl)c(Cl)cc1F)N1CCCCC1.
What is the InChIKey of [4-chloro-5-[[2-chloro-4-fluoro-5-(piperidine-1-carbonyloxy)phenyl]disulfanyl]-2-fluorophenyl] piperidine-1-carboxylate?
The InChIKey is QSXADUVJLOAOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2F2N2O4S2/c25-15-11-17(27)19(33-23(31)29-7-3-1-4-8-29)13-21(15)35-36-22-14-20(18(28)12-16(22)26)34-24(32)30-9-5-2-6-10-30/h11-14H,1-10H2.
What are the key properties of [4-chloro-5-[[2-chloro-4-fluoro-5-(piperidine-1-carbonyloxy)phenyl]disulfanyl]-2-fluorophenyl] piperidine-1-carboxylate?
[4-chloro-5-[[2-chloro-4-fluoro-5-(piperidine-1-carbonyloxy)phenyl]disulfanyl]-2-fluorophenyl] piperidine-1-carboxylate has a molecular weight of 577.50 g/mol, XLogP of 8.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-5-[[2-chloro-4-fluoro-5-(piperidine-1-carbonyloxy)phenyl]disulfanyl]-2-fluorophenyl] piperidine-1-carboxylate is sourced from PubChem (CID 155075221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).