ethyl (1S,4S,5R,9S,10S,13S,18R)-5,9,13-trimethyl-16-[3-(trifluoromethyl)phenyl]-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadec-14-ene-5-carboxylate

C30H39F3N2O2 — CID 71739936

IUPACethyl (1S,4S,5R,9S,10S,13S,18R)-5,9,13-trimethyl-16-[3-(trifluoromethyl)phenyl]-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadec-14-ene-5-carboxylate
SMILESCCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)[C@@H]1CN(c2cccc(C(F)(F)F)c2)N=C14
InChIInChI=1S/C30H39F3N2O2/c1-5-37-25(36)28(4)13-7-12-27(3)22(28)11-15-29-18-26(2,14-10-23(27)29)24-21(29)17-35(34-24)20-9-6-8-19(16-20)30(31,32)33/h6,8-9,16,21-23H,5,7,10-15,17-18H2,1-4H3/t21-,22+,23+,26+,27-,28-,29-/m1/s1
InChIKeyPCAPQWMHVNOCPP-STWQJQAKSA-N
MW516.65 g/mol
LogP7.47
Rot. Bonds3

About ethyl (1S,4S,5R,9S,10S,13S,18R)-5,9,13-trimethyl-16-[3-(trifluoromethyl)phenyl]-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadec-14-ene-5-carboxylate

ethyl (1S,4S,5R,9S,10S,13S,18R)-5,9,13-trimethyl-16-[3-(trifluoromethyl)phenyl]-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadec-14-ene-5-carboxylate (PubChem CID 71739936) has the molecular formula C30H39F3N2O2 and a molecular weight of 516.65 g/mol. Its IUPAC name is ethyl (1S,4S,5R,9S,10S,13S,18R)-5,9,13-trimethyl-16-[3-(trifluoromethyl)phenyl]-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadec-14-ene-5-carboxylate.

Molecular Properties

Compound Nameethyl (1S,4S,5R,9S,10S,13S,18R)-5,9,13-trimethyl-16-[3-(trifluoromethyl)phenyl]-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadec-14-ene-5-carboxylate
PubChem CID71739936
Molecular FormulaC30H39F3N2O2
Molecular Weight516.65 g/mol
Exact Mass516.30
IUPAC Nameethyl (1S,4S,5R,9S,10S,13S,18R)-5,9,13-trimethyl-16-[3-(trifluoromethyl)phenyl]-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadec-14-ene-5-carboxylate
SMILESCCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)[C@@H]1CN(c2cccc(C(F)(F)F)c2)N=C14
InChIInChI=1S/C30H39F3N2O2/c1-5-37-25(36)28(4)13-7-12-27(3)22(28)11-15-29-18-26(2,14-10-23(27)29)24-21(29)17-35(34-24)20-9-6-8-19(16-20)30(31,32)33/h6,8-9,16,21-23H,5,7,10-15,17-18H2,1-4H3/t21-,22+,23+,26+,27-,28-,29-/m1/s1
InChIKeyPCAPQWMHVNOCPP-STWQJQAKSA-N
XLogP7.47
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.65
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl (1S,4S,5R,9S,10S,13S,18R)-5,9,13-trimethyl-16-[3-(trifluoromethyl)phenyl]-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadec-14-ene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,4S,5R,9S,10S,13S,18R)-5,9,13-trimethyl-16-[3-(trifluoromethyl)phenyl]-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadec-14-ene-5-carboxylate?
The IUPAC name of ethyl (1S,4S,5R,9S,10S,13S,18R)-5,9,13-trimethyl-16-[3-(trifluoromethyl)phenyl]-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadec-14-ene-5-carboxylate (CID 71739936) is ethyl (1S,4S,5R,9S,10S,13S,18R)-5,9,13-trimethyl-16-[3-(trifluoromethyl)phenyl]-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadec-14-ene-5-carboxylate.
What is the SMILES notation for ethyl (1S,4S,5R,9S,10S,13S,18R)-5,9,13-trimethyl-16-[3-(trifluoromethyl)phenyl]-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadec-14-ene-5-carboxylate?
The canonical SMILES for ethyl (1S,4S,5R,9S,10S,13S,18R)-5,9,13-trimethyl-16-[3-(trifluoromethyl)phenyl]-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadec-14-ene-5-carboxylate is CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)[C@@H]1CN(c2cccc(C(F)(F)F)c2)N=C14.
What is the InChIKey of ethyl (1S,4S,5R,9S,10S,13S,18R)-5,9,13-trimethyl-16-[3-(trifluoromethyl)phenyl]-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadec-14-ene-5-carboxylate?
The InChIKey is PCAPQWMHVNOCPP-STWQJQAKSA-N. The full InChI is InChI=1S/C30H39F3N2O2/c1-5-37-25(36)28(4)13-7-12-27(3)22(28)11-15-29-18-26(2,14-10-23(27)29)24-21(29)17-35(34-24)20-9-6-8-19(16-20)30(31,32)33/h6,8-9,16,21-23H,5,7,10-15,17-18H2,1-4H3/t21-,22+,23+,26+,27-,28-,29-/m1/s1.
What are the key properties of ethyl (1S,4S,5R,9S,10S,13S,18R)-5,9,13-trimethyl-16-[3-(trifluoromethyl)phenyl]-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadec-14-ene-5-carboxylate?
ethyl (1S,4S,5R,9S,10S,13S,18R)-5,9,13-trimethyl-16-[3-(trifluoromethyl)phenyl]-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadec-14-ene-5-carboxylate has a molecular weight of 516.65 g/mol, XLogP of 7.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,4S,5R,9S,10S,13S,18R)-5,9,13-trimethyl-16-[3-(trifluoromethyl)phenyl]-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadec-14-ene-5-carboxylate is sourced from PubChem (CID 71739936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).