1-[4-[4-(4-fluorophenyl)-1,6,7-trimethyl-7λ3-ioda-2,5-dithiabicyclo[4.1.0]hept-3-en-3-yl]phenyl]-4-methoxypiperidine

C25H29FINOS2 — CID 142113302

IUPAC1-[4-[4-(4-fluorophenyl)-1,6,7-trimethyl-7λ3-ioda-2,5-dithiabicyclo[4.1.0]hept-3-en-3-yl]phenyl]-4-methoxypiperidine
SMILESCOC1CCN(c2ccc(C3=C(c4ccc(F)cc4)SC4(C)I(C)C4(C)S3)cc2)CC1
InChIInChI=1S/C25H29FINOS2/c1-24-25(2,27(24)3)31-23(22(30-24)17-5-9-19(26)10-6-17)18-7-11-20(12-8-18)28-15-13-21(29-4)14-16-28/h5-12,21H,13-16H2,1-4H3
InChIKeyRJWYSOABZFOXRA-UHFFFAOYSA-N
MW569.55 g/mol
LogP7.33
Rot. Bonds4

About 1-[4-[4-(4-fluorophenyl)-1,6,7-trimethyl-7λ3-ioda-2,5-dithiabicyclo[4.1.0]hept-3-en-3-yl]phenyl]-4-methoxypiperidine

1-[4-[4-(4-fluorophenyl)-1,6,7-trimethyl-7λ3-ioda-2,5-dithiabicyclo[4.1.0]hept-3-en-3-yl]phenyl]-4-methoxypiperidine (PubChem CID 142113302) has the molecular formula C25H29FINOS2 and a molecular weight of 569.55 g/mol. Its IUPAC name is 1-[4-[4-(4-fluorophenyl)-1,6,7-trimethyl-7λ3-ioda-2,5-dithiabicyclo[4.1.0]hept-3-en-3-yl]phenyl]-4-methoxypiperidine.

Molecular Properties

Compound Name1-[4-[4-(4-fluorophenyl)-1,6,7-trimethyl-7λ3-ioda-2,5-dithiabicyclo[4.1.0]hept-3-en-3-yl]phenyl]-4-methoxypiperidine
PubChem CID142113302
Molecular FormulaC25H29FINOS2
Molecular Weight569.55 g/mol
Exact Mass569.07
IUPAC Name1-[4-[4-(4-fluorophenyl)-1,6,7-trimethyl-7λ3-ioda-2,5-dithiabicyclo[4.1.0]hept-3-en-3-yl]phenyl]-4-methoxypiperidine
SMILESCOC1CCN(c2ccc(C3=C(c4ccc(F)cc4)SC4(C)I(C)C4(C)S3)cc2)CC1
InChIInChI=1S/C25H29FINOS2/c1-24-25(2,27(24)3)31-23(22(30-24)17-5-9-19(26)10-6-17)18-7-11-20(12-8-18)28-15-13-21(29-4)14-16-28/h5-12,21H,13-16H2,1-4H3
InChIKeyRJWYSOABZFOXRA-UHFFFAOYSA-N
XLogP7.33
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.55
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4-fluorophenyl)-1,6,7-trimethyl-7λ3-ioda-2,5-dithiabicyclo[4.1.0]hept-3-en-3-yl]phenyl]-4-methoxypiperidine?
The IUPAC name of 1-[4-[4-(4-fluorophenyl)-1,6,7-trimethyl-7λ3-ioda-2,5-dithiabicyclo[4.1.0]hept-3-en-3-yl]phenyl]-4-methoxypiperidine (CID 142113302) is 1-[4-[4-(4-fluorophenyl)-1,6,7-trimethyl-7λ3-ioda-2,5-dithiabicyclo[4.1.0]hept-3-en-3-yl]phenyl]-4-methoxypiperidine.
What is the SMILES notation for 1-[4-[4-(4-fluorophenyl)-1,6,7-trimethyl-7λ3-ioda-2,5-dithiabicyclo[4.1.0]hept-3-en-3-yl]phenyl]-4-methoxypiperidine?
The canonical SMILES for 1-[4-[4-(4-fluorophenyl)-1,6,7-trimethyl-7λ3-ioda-2,5-dithiabicyclo[4.1.0]hept-3-en-3-yl]phenyl]-4-methoxypiperidine is COC1CCN(c2ccc(C3=C(c4ccc(F)cc4)SC4(C)I(C)C4(C)S3)cc2)CC1.
What is the InChIKey of 1-[4-[4-(4-fluorophenyl)-1,6,7-trimethyl-7λ3-ioda-2,5-dithiabicyclo[4.1.0]hept-3-en-3-yl]phenyl]-4-methoxypiperidine?
The InChIKey is RJWYSOABZFOXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FINOS2/c1-24-25(2,27(24)3)31-23(22(30-24)17-5-9-19(26)10-6-17)18-7-11-20(12-8-18)28-15-13-21(29-4)14-16-28/h5-12,21H,13-16H2,1-4H3.
What are the key properties of 1-[4-[4-(4-fluorophenyl)-1,6,7-trimethyl-7λ3-ioda-2,5-dithiabicyclo[4.1.0]hept-3-en-3-yl]phenyl]-4-methoxypiperidine?
1-[4-[4-(4-fluorophenyl)-1,6,7-trimethyl-7λ3-ioda-2,5-dithiabicyclo[4.1.0]hept-3-en-3-yl]phenyl]-4-methoxypiperidine has a molecular weight of 569.55 g/mol, XLogP of 7.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(4-fluorophenyl)-1,6,7-trimethyl-7λ3-ioda-2,5-dithiabicyclo[4.1.0]hept-3-en-3-yl]phenyl]-4-methoxypiperidine is sourced from PubChem (CID 142113302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).