(3S,5S,6R,8S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-ethyl-8-methyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium;trifluoromethanesulfonate

C26H28Cl2F3NO4S — CID 86660740

IUPAC(3S,5S,6R,8S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-ethyl-8-methyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium;trifluoromethanesulfonate
SMILESC=CC[C@@]1(C)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)[N+]2=C1OC[C@@H]2CC.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C25H28Cl2NO.CHF3O3S/c1-4-13-25(3)15-22(18-7-6-8-20(27)14-18)23(17-9-11-19(26)12-10-17)28-21(5-2)16-29-24(25)28;2-1(3,4)8(5,6)7/h4,6-12,14,21-23H,1,5,13,15-16H2,2-3H3;(H,5,6,7)/q+1;/p-1/t21-,22+,23+,25-;/m0./s1
InChIKeyQHZSWNNBXKFGJA-JCLDFIJJSA-M
MW578.48 g/mol
LogP7.08
Rot. Bonds5

About (3S,5S,6R,8S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-ethyl-8-methyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium;trifluoromethanesulfonate

(3S,5S,6R,8S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-ethyl-8-methyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium;trifluoromethanesulfonate (PubChem CID 86660740) has the molecular formula C26H28Cl2F3NO4S and a molecular weight of 578.48 g/mol. Its IUPAC name is (3S,5S,6R,8S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-ethyl-8-methyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name(3S,5S,6R,8S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-ethyl-8-methyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium;trifluoromethanesulfonate
PubChem CID86660740
Molecular FormulaC26H28Cl2F3NO4S
Molecular Weight578.48 g/mol
Exact Mass577.11
IUPAC Name(3S,5S,6R,8S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-ethyl-8-methyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium;trifluoromethanesulfonate
SMILESC=CC[C@@]1(C)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)[N+]2=C1OC[C@@H]2CC.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C25H28Cl2NO.CHF3O3S/c1-4-13-25(3)15-22(18-7-6-8-20(27)14-18)23(17-9-11-19(26)12-10-17)28-21(5-2)16-29-24(25)28;2-1(3,4)8(5,6)7/h4,6-12,14,21-23H,1,5,13,15-16H2,2-3H3;(H,5,6,7)/q+1;/p-1/t21-,22+,23+,25-;/m0./s1
InChIKeyQHZSWNNBXKFGJA-JCLDFIJJSA-M
XLogP7.08
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.48
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze (3S,5S,6R,8S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-ethyl-8-methyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium;trifluoromethanesulfonate with MolForge

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Related Compounds

(3S,5S,6R,8S)-6-(3-chloro-5-fluorophenyl)-5-(4-chlorophenyl)-3-ethyl-8-methyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium;methyl methanesulfonate
CID 159019100
(3S,5S,6R,8S)-5-(4-chlorophenyl)-6-(5-chloro-3-pyridinyl)-3-ethyl-8-methyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium
CID 58573421
calcium;(3S,5S,6R,8S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-8-methyl-3-propan-2-yl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium;naphthalene-1-sulfonate;bis(propane-2-sulfonic acid);toluene
CID 160829250
(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(E)-1-hydroxybut-2-en-2-yl]-3-methyl-3-prop-2-enylpiperidin-2-one
CID 163837730
(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-3-prop-2-enyl-1-(6,6,6-trifluoro-5-hydroxy-5-methylhexan-3-yl)piperidin-2-one
CID 170188554
(3S,5R,6R)-6-(4-chloro-3-fluorophenyl)-5-(3-chlorophenyl)-3-methyl-3-prop-2-enyloxan-2-one
CID 86731825
(2R,3R,5S)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-5-methyl-5-prop-2-enyloxane
CID 141326895
(3S,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(2-hydroxy-4-methylpentan-3-yl)-3-methyl-3-prop-2-enylpiperidin-2-one
CID 170188567
(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1-hydroxybutan-2-yl)-3-methyl-3-prop-2-enylpiperidin-2-one
CID 67998767
2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]butanoic acid
CID 76834394
(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-3-prop-2-enyl-1-(7,7,7-trifluoro-6-hydroxy-6-methylheptan-3-yl)piperidin-2-one
CID 170188514
(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(trifluoromethylsulfanyl)ethyl]-3-methyl-3-prop-2-enylpiperidin-2-one
CID 129153598

Frequently Asked Questions

What is the IUPAC name of (3S,5S,6R,8S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-ethyl-8-methyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium;trifluoromethanesulfonate?
The IUPAC name of (3S,5S,6R,8S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-ethyl-8-methyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium;trifluoromethanesulfonate (CID 86660740) is (3S,5S,6R,8S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-ethyl-8-methyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium;trifluoromethanesulfonate.
What is the SMILES notation for (3S,5S,6R,8S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-ethyl-8-methyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium;trifluoromethanesulfonate?
The canonical SMILES for (3S,5S,6R,8S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-ethyl-8-methyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium;trifluoromethanesulfonate is C=CC[C@@]1(C)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)[N+]2=C1OC[C@@H]2CC.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of (3S,5S,6R,8S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-ethyl-8-methyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium;trifluoromethanesulfonate?
The InChIKey is QHZSWNNBXKFGJA-JCLDFIJJSA-M. The full InChI is InChI=1S/C25H28Cl2NO.CHF3O3S/c1-4-13-25(3)15-22(18-7-6-8-20(27)14-18)23(17-9-11-19(26)12-10-17)28-21(5-2)16-29-24(25)28;2-1(3,4)8(5,6)7/h4,6-12,14,21-23H,1,5,13,15-16H2,2-3H3;(H,5,6,7)/q+1;/p-1/t21-,22+,23+,25-;/m0./s1.
What are the key properties of (3S,5S,6R,8S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-ethyl-8-methyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium;trifluoromethanesulfonate?
(3S,5S,6R,8S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-ethyl-8-methyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium;trifluoromethanesulfonate has a molecular weight of 578.48 g/mol, XLogP of 7.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,6R,8S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-ethyl-8-methyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium;trifluoromethanesulfonate is sourced from PubChem (CID 86660740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).