ethyl 6-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]hexanoate

C31H36F4N2O8S — CID 163395767

IUPACethyl 6-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]hexanoate
SMILESCCOC(=O)CCCCCOc1cc(C(=O)N[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)Nc2cccc(S(=O)(=O)C(F)(F)F)c2)c(OC)cc1F
InChIInChI=1S/C31H36F4N2O8S/c1-3-44-26(38)10-5-4-6-13-45-25-16-22(24(43-2)17-23(25)32)29(39)37-28-19-12-11-18(14-19)27(28)30(40)36-20-8-7-9-21(15-20)46(41,42)31(33,34)35/h7-9,15-19,27-28H,3-6,10-14H2,1-2H3,(H,36,40)(H,37,39)/t18-,19+,27+,28-/m1/s1
InChIKeyKQGFZLILNMOGAB-GSGOWXKQSA-N
MW672.69 g/mol
LogP5.41
Rot. Bonds14

About ethyl 6-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]hexanoate

ethyl 6-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]hexanoate (PubChem CID 163395767) has the molecular formula C31H36F4N2O8S and a molecular weight of 672.69 g/mol. Its IUPAC name is ethyl 6-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]hexanoate.

Molecular Properties

Compound Nameethyl 6-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]hexanoate
PubChem CID163395767
Molecular FormulaC31H36F4N2O8S
Molecular Weight672.69 g/mol
Exact Mass672.21
IUPAC Nameethyl 6-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]hexanoate
SMILESCCOC(=O)CCCCCOc1cc(C(=O)N[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)Nc2cccc(S(=O)(=O)C(F)(F)F)c2)c(OC)cc1F
InChIInChI=1S/C31H36F4N2O8S/c1-3-44-26(38)10-5-4-6-13-45-25-16-22(24(43-2)17-23(25)32)29(39)37-28-19-12-11-18(14-19)27(28)30(40)36-20-8-7-9-21(15-20)46(41,42)31(33,34)35/h7-9,15-19,27-28H,3-6,10-14H2,1-2H3,(H,36,40)(H,37,39)/t18-,19+,27+,28-/m1/s1
InChIKeyKQGFZLILNMOGAB-GSGOWXKQSA-N
XLogP5.41
TPSA137.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.69
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 6-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]hexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]hexanoate?
The IUPAC name of ethyl 6-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]hexanoate (CID 163395767) is ethyl 6-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]hexanoate.
What is the SMILES notation for ethyl 6-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]hexanoate?
The canonical SMILES for ethyl 6-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]hexanoate is CCOC(=O)CCCCCOc1cc(C(=O)N[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)Nc2cccc(S(=O)(=O)C(F)(F)F)c2)c(OC)cc1F.
What is the InChIKey of ethyl 6-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]hexanoate?
The InChIKey is KQGFZLILNMOGAB-GSGOWXKQSA-N. The full InChI is InChI=1S/C31H36F4N2O8S/c1-3-44-26(38)10-5-4-6-13-45-25-16-22(24(43-2)17-23(25)32)29(39)37-28-19-12-11-18(14-19)27(28)30(40)36-20-8-7-9-21(15-20)46(41,42)31(33,34)35/h7-9,15-19,27-28H,3-6,10-14H2,1-2H3,(H,36,40)(H,37,39)/t18-,19+,27+,28-/m1/s1.
What are the key properties of ethyl 6-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]hexanoate?
ethyl 6-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]hexanoate has a molecular weight of 672.69 g/mol, XLogP of 5.41, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]hexanoate is sourced from PubChem (CID 163395767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).