[1-(2-bicyclo[2.2.1]heptanylmethyl)-6-[3-(3,4,5-trifluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate

C23H26F3NO3S — CID 67133529

IUPAC[1-(2-bicyclo[2.2.1]heptanylmethyl)-6-[3-(3,4,5-trifluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate
SMILESO=C(O)OC1=C(SCCCc2cc(F)c(F)c(F)c2)N(CC2CC3CCC2C3)CC=C1
InChIInChI=1S/C23H26F3NO3S/c24-18-11-14(12-19(25)21(18)26)3-2-8-31-22-20(30-23(28)29)4-1-7-27(22)13-17-10-15-5-6-16(17)9-15/h1,4,11-12,15-17H,2-3,5-10,13H2,(H,28,29)
InChIKeyMYQZMKGTMSWLJF-UHFFFAOYSA-N
MW453.53 g/mol
LogP5.94
Rot. Bonds8

About [1-(2-bicyclo[2.2.1]heptanylmethyl)-6-[3-(3,4,5-trifluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate

[1-(2-bicyclo[2.2.1]heptanylmethyl)-6-[3-(3,4,5-trifluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate (PubChem CID 67133529) has the molecular formula C23H26F3NO3S and a molecular weight of 453.53 g/mol. Its IUPAC name is [1-(2-bicyclo[2.2.1]heptanylmethyl)-6-[3-(3,4,5-trifluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-(2-bicyclo[2.2.1]heptanylmethyl)-6-[3-(3,4,5-trifluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate
PubChem CID67133529
Molecular FormulaC23H26F3NO3S
Molecular Weight453.53 g/mol
Exact Mass453.16
IUPAC Name[1-(2-bicyclo[2.2.1]heptanylmethyl)-6-[3-(3,4,5-trifluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate
SMILESO=C(O)OC1=C(SCCCc2cc(F)c(F)c(F)c2)N(CC2CC3CCC2C3)CC=C1
InChIInChI=1S/C23H26F3NO3S/c24-18-11-14(12-19(25)21(18)26)3-2-8-31-22-20(30-23(28)29)4-1-7-27(22)13-17-10-15-5-6-16(17)9-15/h1,4,11-12,15-17H,2-3,5-10,13H2,(H,28,29)
InChIKeyMYQZMKGTMSWLJF-UHFFFAOYSA-N
XLogP5.94
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.53
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(2-bicyclo[2.2.1]heptanylmethyl)-6-[3-(3,4,5-trifluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate?
The IUPAC name of [1-(2-bicyclo[2.2.1]heptanylmethyl)-6-[3-(3,4,5-trifluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate (CID 67133529) is [1-(2-bicyclo[2.2.1]heptanylmethyl)-6-[3-(3,4,5-trifluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate.
What is the SMILES notation for [1-(2-bicyclo[2.2.1]heptanylmethyl)-6-[3-(3,4,5-trifluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate?
The canonical SMILES for [1-(2-bicyclo[2.2.1]heptanylmethyl)-6-[3-(3,4,5-trifluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate is O=C(O)OC1=C(SCCCc2cc(F)c(F)c(F)c2)N(CC2CC3CCC2C3)CC=C1.
What is the InChIKey of [1-(2-bicyclo[2.2.1]heptanylmethyl)-6-[3-(3,4,5-trifluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate?
The InChIKey is MYQZMKGTMSWLJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3NO3S/c24-18-11-14(12-19(25)21(18)26)3-2-8-31-22-20(30-23(28)29)4-1-7-27(22)13-17-10-15-5-6-16(17)9-15/h1,4,11-12,15-17H,2-3,5-10,13H2,(H,28,29).
What are the key properties of [1-(2-bicyclo[2.2.1]heptanylmethyl)-6-[3-(3,4,5-trifluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate?
[1-(2-bicyclo[2.2.1]heptanylmethyl)-6-[3-(3,4,5-trifluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate has a molecular weight of 453.53 g/mol, XLogP of 5.94, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-bicyclo[2.2.1]heptanylmethyl)-6-[3-(3,4,5-trifluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate is sourced from PubChem (CID 67133529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).