1-[2-[[16-(trifluoromethyl)-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl]methoxy]ethyl]pyrrolidine

C24H22F3NOS2 — CID 10141636

IUPAC1-[2-[[16-(trifluoromethyl)-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl]methoxy]ethyl]pyrrolidine
SMILESFC(F)(F)c1ccc2c(c1)Sc1ccccc1-c1cc(COCCN3CCCC3)sc1-2
InChIInChI=1S/C24H22F3NOS2/c25-24(26,27)16-7-8-19-22(13-16)31-21-6-2-1-5-18(21)20-14-17(30-23(19)20)15-29-12-11-28-9-3-4-10-28/h1-2,5-8,13-14H,3-4,9-12,15H2
InChIKeySMTQNWWSGZNVSU-UHFFFAOYSA-N
MW461.57 g/mol
LogP7.18
Rot. Bonds5

About 1-[2-[[16-(trifluoromethyl)-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl]methoxy]ethyl]pyrrolidine

1-[2-[[16-(trifluoromethyl)-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl]methoxy]ethyl]pyrrolidine (PubChem CID 10141636) has the molecular formula C24H22F3NOS2 and a molecular weight of 461.57 g/mol. Its IUPAC name is 1-[2-[[16-(trifluoromethyl)-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl]methoxy]ethyl]pyrrolidine.

Molecular Properties

Compound Name1-[2-[[16-(trifluoromethyl)-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl]methoxy]ethyl]pyrrolidine
PubChem CID10141636
Molecular FormulaC24H22F3NOS2
Molecular Weight461.57 g/mol
Exact Mass461.11
IUPAC Name1-[2-[[16-(trifluoromethyl)-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl]methoxy]ethyl]pyrrolidine
SMILESFC(F)(F)c1ccc2c(c1)Sc1ccccc1-c1cc(COCCN3CCCC3)sc1-2
InChIInChI=1S/C24H22F3NOS2/c25-24(26,27)16-7-8-19-22(13-16)31-21-6-2-1-5-18(21)20-14-17(30-23(19)20)15-29-12-11-28-9-3-4-10-28/h1-2,5-8,13-14H,3-4,9-12,15H2
InChIKeySMTQNWWSGZNVSU-UHFFFAOYSA-N
XLogP7.18
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.57
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[2-[[16-(trifluoromethyl)-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl]methoxy]ethyl]pyrrolidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[16-(trifluoromethyl)-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl]methoxy]ethyl]pyrrolidine?
The IUPAC name of 1-[2-[[16-(trifluoromethyl)-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl]methoxy]ethyl]pyrrolidine (CID 10141636) is 1-[2-[[16-(trifluoromethyl)-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl]methoxy]ethyl]pyrrolidine.
What is the SMILES notation for 1-[2-[[16-(trifluoromethyl)-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl]methoxy]ethyl]pyrrolidine?
The canonical SMILES for 1-[2-[[16-(trifluoromethyl)-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl]methoxy]ethyl]pyrrolidine is FC(F)(F)c1ccc2c(c1)Sc1ccccc1-c1cc(COCCN3CCCC3)sc1-2.
What is the InChIKey of 1-[2-[[16-(trifluoromethyl)-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl]methoxy]ethyl]pyrrolidine?
The InChIKey is SMTQNWWSGZNVSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3NOS2/c25-24(26,27)16-7-8-19-22(13-16)31-21-6-2-1-5-18(21)20-14-17(30-23(19)20)15-29-12-11-28-9-3-4-10-28/h1-2,5-8,13-14H,3-4,9-12,15H2.
What are the key properties of 1-[2-[[16-(trifluoromethyl)-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl]methoxy]ethyl]pyrrolidine?
1-[2-[[16-(trifluoromethyl)-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl]methoxy]ethyl]pyrrolidine has a molecular weight of 461.57 g/mol, XLogP of 7.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[16-(trifluoromethyl)-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl]methoxy]ethyl]pyrrolidine is sourced from PubChem (CID 10141636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).