(2S,4R)-1-[(S)-(2-chloro-1,1,2,2-tetrafluoroethyl)sulfinyl]-2-ethoxy-4-phenyl-6-(trifluoromethyl)-3,4-dihydro-2H-pyridine

C16H15ClF7NO2S — CID 50916628

IUPAC(2S,4R)-1-[(S)-(2-chloro-1,1,2,2-tetrafluoroethyl)sulfinyl]-2-ethoxy-4-phenyl-6-(trifluoromethyl)-3,4-dihydro-2H-pyridine
SMILESCCO[C@H]1C[C@@H](c2ccccc2)C=C(C(F)(F)F)N1[S@@](=O)C(F)(F)C(F)(F)Cl
InChIInChI=1S/C16H15ClF7NO2S/c1-2-27-13-9-11(10-6-4-3-5-7-10)8-12(14(18,19)20)25(13)28(26)16(23,24)15(17,21)22/h3-8,11,13H,2,9H2,1H3/t11-,13-,28-/m0/s1
InChIKeyPOQTYKWFWFCKDK-KQUADXFBSA-N
MW453.81 g/mol
LogP5.37
Rot. Bonds6

About (2S,4R)-1-[(S)-(2-chloro-1,1,2,2-tetrafluoroethyl)sulfinyl]-2-ethoxy-4-phenyl-6-(trifluoromethyl)-3,4-dihydro-2H-pyridine

(2S,4R)-1-[(S)-(2-chloro-1,1,2,2-tetrafluoroethyl)sulfinyl]-2-ethoxy-4-phenyl-6-(trifluoromethyl)-3,4-dihydro-2H-pyridine (PubChem CID 50916628) has the molecular formula C16H15ClF7NO2S and a molecular weight of 453.81 g/mol. Its IUPAC name is (2S,4R)-1-[(S)-(2-chloro-1,1,2,2-tetrafluoroethyl)sulfinyl]-2-ethoxy-4-phenyl-6-(trifluoromethyl)-3,4-dihydro-2H-pyridine.

Molecular Properties

Compound Name(2S,4R)-1-[(S)-(2-chloro-1,1,2,2-tetrafluoroethyl)sulfinyl]-2-ethoxy-4-phenyl-6-(trifluoromethyl)-3,4-dihydro-2H-pyridine
PubChem CID50916628
Molecular FormulaC16H15ClF7NO2S
Molecular Weight453.81 g/mol
Exact Mass453.04
IUPAC Name(2S,4R)-1-[(S)-(2-chloro-1,1,2,2-tetrafluoroethyl)sulfinyl]-2-ethoxy-4-phenyl-6-(trifluoromethyl)-3,4-dihydro-2H-pyridine
SMILESCCO[C@H]1C[C@@H](c2ccccc2)C=C(C(F)(F)F)N1[S@@](=O)C(F)(F)C(F)(F)Cl
InChIInChI=1S/C16H15ClF7NO2S/c1-2-27-13-9-11(10-6-4-3-5-7-10)8-12(14(18,19)20)25(13)28(26)16(23,24)15(17,21)22/h3-8,11,13H,2,9H2,1H3/t11-,13-,28-/m0/s1
InChIKeyPOQTYKWFWFCKDK-KQUADXFBSA-N
XLogP5.37
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.81
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(S)-(2-chloro-1,1,2,2-tetrafluoroethyl)sulfinyl]-2-ethoxy-4-phenyl-6-(trifluoromethyl)-3,4-dihydro-2H-pyridine?
The IUPAC name of (2S,4R)-1-[(S)-(2-chloro-1,1,2,2-tetrafluoroethyl)sulfinyl]-2-ethoxy-4-phenyl-6-(trifluoromethyl)-3,4-dihydro-2H-pyridine (CID 50916628) is (2S,4R)-1-[(S)-(2-chloro-1,1,2,2-tetrafluoroethyl)sulfinyl]-2-ethoxy-4-phenyl-6-(trifluoromethyl)-3,4-dihydro-2H-pyridine.
What is the SMILES notation for (2S,4R)-1-[(S)-(2-chloro-1,1,2,2-tetrafluoroethyl)sulfinyl]-2-ethoxy-4-phenyl-6-(trifluoromethyl)-3,4-dihydro-2H-pyridine?
The canonical SMILES for (2S,4R)-1-[(S)-(2-chloro-1,1,2,2-tetrafluoroethyl)sulfinyl]-2-ethoxy-4-phenyl-6-(trifluoromethyl)-3,4-dihydro-2H-pyridine is CCO[C@H]1C[C@@H](c2ccccc2)C=C(C(F)(F)F)N1[S@@](=O)C(F)(F)C(F)(F)Cl.
What is the InChIKey of (2S,4R)-1-[(S)-(2-chloro-1,1,2,2-tetrafluoroethyl)sulfinyl]-2-ethoxy-4-phenyl-6-(trifluoromethyl)-3,4-dihydro-2H-pyridine?
The InChIKey is POQTYKWFWFCKDK-KQUADXFBSA-N. The full InChI is InChI=1S/C16H15ClF7NO2S/c1-2-27-13-9-11(10-6-4-3-5-7-10)8-12(14(18,19)20)25(13)28(26)16(23,24)15(17,21)22/h3-8,11,13H,2,9H2,1H3/t11-,13-,28-/m0/s1.
What are the key properties of (2S,4R)-1-[(S)-(2-chloro-1,1,2,2-tetrafluoroethyl)sulfinyl]-2-ethoxy-4-phenyl-6-(trifluoromethyl)-3,4-dihydro-2H-pyridine?
(2S,4R)-1-[(S)-(2-chloro-1,1,2,2-tetrafluoroethyl)sulfinyl]-2-ethoxy-4-phenyl-6-(trifluoromethyl)-3,4-dihydro-2H-pyridine has a molecular weight of 453.81 g/mol, XLogP of 5.37, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(S)-(2-chloro-1,1,2,2-tetrafluoroethyl)sulfinyl]-2-ethoxy-4-phenyl-6-(trifluoromethyl)-3,4-dihydro-2H-pyridine is sourced from PubChem (CID 50916628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).