[(1R,2R,4R,5S,8S,12R)-7-(3-chloro-4-cyanophenyl)-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-yl] trifluoromethanesulfonate

C19H16ClF3N2O6S — CID 89217218

IUPAC[(1R,2R,4R,5S,8S,12R)-7-(3-chloro-4-cyanophenyl)-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-yl] trifluoromethanesulfonate
SMILESC[C@@]12C[C@@H](OS(=O)(=O)C(F)(F)F)[C@]3(CCO[C@H]4[C@@H]3[C@@H]1C(=O)N4c1ccc(C#N)c(Cl)c1)O2
InChIInChI=1S/C19H16ClF3N2O6S/c1-17-7-12(30-32(27,28)19(21,22)23)18(31-17)4-5-29-16-14(18)13(17)15(26)25(16)10-3-2-9(8-24)11(20)6-10/h2-3,6,12-14,16H,4-5,7H2,1H3/t12-,13-,14+,16+,17-,18+/m1/s1
InChIKeyLPOVXGJXUBDMLG-OFUSBLFOSA-N
MW492.86 g/mol
LogP2.70
Rot. Bonds3

About [(1R,2R,4R,5S,8S,12R)-7-(3-chloro-4-cyanophenyl)-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-yl] trifluoromethanesulfonate

[(1R,2R,4R,5S,8S,12R)-7-(3-chloro-4-cyanophenyl)-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-yl] trifluoromethanesulfonate (PubChem CID 89217218) has the molecular formula C19H16ClF3N2O6S and a molecular weight of 492.86 g/mol. Its IUPAC name is [(1R,2R,4R,5S,8S,12R)-7-(3-chloro-4-cyanophenyl)-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(1R,2R,4R,5S,8S,12R)-7-(3-chloro-4-cyanophenyl)-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-yl] trifluoromethanesulfonate
PubChem CID89217218
Molecular FormulaC19H16ClF3N2O6S
Molecular Weight492.86 g/mol
Exact Mass492.04
IUPAC Name[(1R,2R,4R,5S,8S,12R)-7-(3-chloro-4-cyanophenyl)-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-yl] trifluoromethanesulfonate
SMILESC[C@@]12C[C@@H](OS(=O)(=O)C(F)(F)F)[C@]3(CCO[C@H]4[C@@H]3[C@@H]1C(=O)N4c1ccc(C#N)c(Cl)c1)O2
InChIInChI=1S/C19H16ClF3N2O6S/c1-17-7-12(30-32(27,28)19(21,22)23)18(31-17)4-5-29-16-14(18)13(17)15(26)25(16)10-3-2-9(8-24)11(20)6-10/h2-3,6,12-14,16H,4-5,7H2,1H3/t12-,13-,14+,16+,17-,18+/m1/s1
InChIKeyLPOVXGJXUBDMLG-OFUSBLFOSA-N
XLogP2.70
TPSA105.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.86
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [(1R,2R,4R,5S,8S,12R)-7-(3-chloro-4-cyanophenyl)-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-yl] trifluoromethanesulfonate with MolForge

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Related Compounds

CID 59635835
CID 59635835
CID 59635836
CID 59635836
CID 59635841
CID 59635841
CID 59635849
CID 59635849
CID 59635854
CID 59635854
CID 59635859
CID 59635859
CID 59635865
CID 59635865
CID 59635874
CID 59635874
CID 59635881
CID 59635881
CID 59635884
CID 59635884
CID 59635889
CID 59635889
CID 59635904
CID 59635904

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4R,5S,8S,12R)-7-(3-chloro-4-cyanophenyl)-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-yl] trifluoromethanesulfonate?
The IUPAC name of [(1R,2R,4R,5S,8S,12R)-7-(3-chloro-4-cyanophenyl)-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-yl] trifluoromethanesulfonate (CID 89217218) is [(1R,2R,4R,5S,8S,12R)-7-(3-chloro-4-cyanophenyl)-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(1R,2R,4R,5S,8S,12R)-7-(3-chloro-4-cyanophenyl)-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [(1R,2R,4R,5S,8S,12R)-7-(3-chloro-4-cyanophenyl)-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-yl] trifluoromethanesulfonate is C[C@@]12C[C@@H](OS(=O)(=O)C(F)(F)F)[C@]3(CCO[C@H]4[C@@H]3[C@@H]1C(=O)N4c1ccc(C#N)c(Cl)c1)O2.
What is the InChIKey of [(1R,2R,4R,5S,8S,12R)-7-(3-chloro-4-cyanophenyl)-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-yl] trifluoromethanesulfonate?
The InChIKey is LPOVXGJXUBDMLG-OFUSBLFOSA-N. The full InChI is InChI=1S/C19H16ClF3N2O6S/c1-17-7-12(30-32(27,28)19(21,22)23)18(31-17)4-5-29-16-14(18)13(17)15(26)25(16)10-3-2-9(8-24)11(20)6-10/h2-3,6,12-14,16H,4-5,7H2,1H3/t12-,13-,14+,16+,17-,18+/m1/s1.
What are the key properties of [(1R,2R,4R,5S,8S,12R)-7-(3-chloro-4-cyanophenyl)-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-yl] trifluoromethanesulfonate?
[(1R,2R,4R,5S,8S,12R)-7-(3-chloro-4-cyanophenyl)-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-yl] trifluoromethanesulfonate has a molecular weight of 492.86 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4R,5S,8S,12R)-7-(3-chloro-4-cyanophenyl)-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 89217218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).