(1R)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-[2-(trifluoromethyl)phenyl]ethanol

C19H14F3NO3S — CID 94866799

IUPAC(1R)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-[2-(trifluoromethyl)phenyl]ethanol
SMILESO=S1(=O)c2cccc3cccc(c23)N1C[C@H](O)c1ccccc1C(F)(F)F
InChIInChI=1S/C19H14F3NO3S/c20-19(21,22)14-8-2-1-7-13(14)16(24)11-23-15-9-3-5-12-6-4-10-17(18(12)15)27(23,25)26/h1-10,16,24H,11H2/t16-/m0/s1
InChIKeyRXLGZRFOAFKFNR-INIZCTEOSA-N
MW393.39 g/mol
LogP4.10
Rot. Bonds3

About (1R)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-[2-(trifluoromethyl)phenyl]ethanol

(1R)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-[2-(trifluoromethyl)phenyl]ethanol (PubChem CID 94866799) has the molecular formula C19H14F3NO3S and a molecular weight of 393.39 g/mol. Its IUPAC name is (1R)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-[2-(trifluoromethyl)phenyl]ethanol.

Molecular Properties

Compound Name(1R)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-[2-(trifluoromethyl)phenyl]ethanol
PubChem CID94866799
Molecular FormulaC19H14F3NO3S
Molecular Weight393.39 g/mol
Exact Mass393.06
IUPAC Name(1R)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-[2-(trifluoromethyl)phenyl]ethanol
SMILESO=S1(=O)c2cccc3cccc(c23)N1C[C@H](O)c1ccccc1C(F)(F)F
InChIInChI=1S/C19H14F3NO3S/c20-19(21,22)14-8-2-1-7-13(14)16(24)11-23-15-9-3-5-12-6-4-10-17(18(12)15)27(23,25)26/h1-10,16,24H,11H2/t16-/m0/s1
InChIKeyRXLGZRFOAFKFNR-INIZCTEOSA-N
XLogP4.10
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.39
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-[2-(trifluoromethyl)phenyl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-[2-(trifluoromethyl)phenyl]ethanol?
The IUPAC name of (1R)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-[2-(trifluoromethyl)phenyl]ethanol (CID 94866799) is (1R)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-[2-(trifluoromethyl)phenyl]ethanol.
What is the SMILES notation for (1R)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-[2-(trifluoromethyl)phenyl]ethanol?
The canonical SMILES for (1R)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-[2-(trifluoromethyl)phenyl]ethanol is O=S1(=O)c2cccc3cccc(c23)N1C[C@H](O)c1ccccc1C(F)(F)F.
What is the InChIKey of (1R)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-[2-(trifluoromethyl)phenyl]ethanol?
The InChIKey is RXLGZRFOAFKFNR-INIZCTEOSA-N. The full InChI is InChI=1S/C19H14F3NO3S/c20-19(21,22)14-8-2-1-7-13(14)16(24)11-23-15-9-3-5-12-6-4-10-17(18(12)15)27(23,25)26/h1-10,16,24H,11H2/t16-/m0/s1.
What are the key properties of (1R)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-[2-(trifluoromethyl)phenyl]ethanol?
(1R)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-[2-(trifluoromethyl)phenyl]ethanol has a molecular weight of 393.39 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-[2-(trifluoromethyl)phenyl]ethanol is sourced from PubChem (CID 94866799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).