methyl (1S,3R,4S,5S,8S,12R)-7-[4-cyano-3-(trifluoromethyl)phenyl]-3-hydroxy-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecane-4-carboxylate

C20H17F3N2O6 — CID 59635852

IUPACmethyl (1S,3R,4S,5S,8S,12R)-7-[4-cyano-3-(trifluoromethyl)phenyl]-3-hydroxy-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecane-4-carboxylate
SMILESCOC(=O)[C@]12O[C@@]3(CCO[C@H]4[C@@H]3[C@@H]1C(=O)N4c1ccc(C#N)c(C(F)(F)F)c1)C[C@H]2O
InChIInChI=1S/C20H17F3N2O6/c1-29-17(28)19-12(26)7-18(31-19)4-5-30-16-14(18)13(19)15(27)25(16)10-3-2-9(8-24)11(6-10)20(21,22)23/h2-3,6,12-14,16,26H,4-5,7H2,1H3/t12-,13-,14+,16+,18+,19-/m1/s1
InChIKeyFJKXDIPDPPSRMI-IFGMIYBDSA-N
MW438.36 g/mol
LogP1.35
Rot. Bonds2

About methyl (1S,3R,4S,5S,8S,12R)-7-[4-cyano-3-(trifluoromethyl)phenyl]-3-hydroxy-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecane-4-carboxylate

methyl (1S,3R,4S,5S,8S,12R)-7-[4-cyano-3-(trifluoromethyl)phenyl]-3-hydroxy-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecane-4-carboxylate (PubChem CID 59635852) has the molecular formula C20H17F3N2O6 and a molecular weight of 438.36 g/mol. Its IUPAC name is methyl (1S,3R,4S,5S,8S,12R)-7-[4-cyano-3-(trifluoromethyl)phenyl]-3-hydroxy-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecane-4-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3R,4S,5S,8S,12R)-7-[4-cyano-3-(trifluoromethyl)phenyl]-3-hydroxy-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecane-4-carboxylate
PubChem CID59635852
Molecular FormulaC20H17F3N2O6
Molecular Weight438.36 g/mol
Exact Mass438.10
IUPAC Namemethyl (1S,3R,4S,5S,8S,12R)-7-[4-cyano-3-(trifluoromethyl)phenyl]-3-hydroxy-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecane-4-carboxylate
SMILESCOC(=O)[C@]12O[C@@]3(CCO[C@H]4[C@@H]3[C@@H]1C(=O)N4c1ccc(C#N)c(C(F)(F)F)c1)C[C@H]2O
InChIInChI=1S/C20H17F3N2O6/c1-29-17(28)19-12(26)7-18(31-19)4-5-30-16-14(18)13(19)15(27)25(16)10-3-2-9(8-24)11(6-10)20(21,22)23/h2-3,6,12-14,16,26H,4-5,7H2,1H3/t12-,13-,14+,16+,18+,19-/m1/s1
InChIKeyFJKXDIPDPPSRMI-IFGMIYBDSA-N
XLogP1.35
TPSA109.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.36
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (1S,3R,4S,5S,8S,12R)-7-[4-cyano-3-(trifluoromethyl)phenyl]-3-hydroxy-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecane-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,3R,4S,5S,8S,12R)-7-[4-cyano-3-(trifluoromethyl)phenyl]-3-hydroxy-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecane-4-carboxylate?
The IUPAC name of methyl (1S,3R,4S,5S,8S,12R)-7-[4-cyano-3-(trifluoromethyl)phenyl]-3-hydroxy-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecane-4-carboxylate (CID 59635852) is methyl (1S,3R,4S,5S,8S,12R)-7-[4-cyano-3-(trifluoromethyl)phenyl]-3-hydroxy-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecane-4-carboxylate.
What is the SMILES notation for methyl (1S,3R,4S,5S,8S,12R)-7-[4-cyano-3-(trifluoromethyl)phenyl]-3-hydroxy-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecane-4-carboxylate?
The canonical SMILES for methyl (1S,3R,4S,5S,8S,12R)-7-[4-cyano-3-(trifluoromethyl)phenyl]-3-hydroxy-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecane-4-carboxylate is COC(=O)[C@]12O[C@@]3(CCO[C@H]4[C@@H]3[C@@H]1C(=O)N4c1ccc(C#N)c(C(F)(F)F)c1)C[C@H]2O.
What is the InChIKey of methyl (1S,3R,4S,5S,8S,12R)-7-[4-cyano-3-(trifluoromethyl)phenyl]-3-hydroxy-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecane-4-carboxylate?
The InChIKey is FJKXDIPDPPSRMI-IFGMIYBDSA-N. The full InChI is InChI=1S/C20H17F3N2O6/c1-29-17(28)19-12(26)7-18(31-19)4-5-30-16-14(18)13(19)15(27)25(16)10-3-2-9(8-24)11(6-10)20(21,22)23/h2-3,6,12-14,16,26H,4-5,7H2,1H3/t12-,13-,14+,16+,18+,19-/m1/s1.
What are the key properties of methyl (1S,3R,4S,5S,8S,12R)-7-[4-cyano-3-(trifluoromethyl)phenyl]-3-hydroxy-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecane-4-carboxylate?
methyl (1S,3R,4S,5S,8S,12R)-7-[4-cyano-3-(trifluoromethyl)phenyl]-3-hydroxy-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecane-4-carboxylate has a molecular weight of 438.36 g/mol, XLogP of 1.35, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3R,4S,5S,8S,12R)-7-[4-cyano-3-(trifluoromethyl)phenyl]-3-hydroxy-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecane-4-carboxylate is sourced from PubChem (CID 59635852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).