[(1S)-1-[(9R,13R)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-4-yl]ethyl] N-ethylcarbamate;bis(2,2,2-trifluoroacetic acid)

C20H26F6N4O6 — CID 87888817

IUPAC[(1S)-1-[(9R,13R)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-4-yl]ethyl] N-ethylcarbamate;bis(2,2,2-trifluoroacetic acid)
SMILESCCNC(=O)O[C@@H](C)c1ccc2c(n1)N1[C@@H](CNC[C@H]1C)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N4O2.2C2HF3O2/c1-4-18-16(21)22-11(3)14-6-5-12-7-13-9-17-8-10(2)20(13)15(12)19-14;2*3-2(4,5)1(6)7/h5-6,10-11,13,17H,4,7-9H2,1-3H3,(H,18,21);2*(H,6,7)/t10-,11+,13-;;/m1../s1
InChIKeyNBKQJKZRDWCCJI-VWJYOVQOSA-N
MW532.44 g/mol
LogP2.88
Rot. Bonds3

About [(1S)-1-[(9R,13R)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-4-yl]ethyl] N-ethylcarbamate;bis(2,2,2-trifluoroacetic acid)

[(1S)-1-[(9R,13R)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-4-yl]ethyl] N-ethylcarbamate;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87888817) has the molecular formula C20H26F6N4O6 and a molecular weight of 532.44 g/mol. Its IUPAC name is [(1S)-1-[(9R,13R)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-4-yl]ethyl] N-ethylcarbamate;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name[(1S)-1-[(9R,13R)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-4-yl]ethyl] N-ethylcarbamate;bis(2,2,2-trifluoroacetic acid)
PubChem CID87888817
Molecular FormulaC20H26F6N4O6
Molecular Weight532.44 g/mol
Exact Mass532.18
IUPAC Name[(1S)-1-[(9R,13R)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-4-yl]ethyl] N-ethylcarbamate;bis(2,2,2-trifluoroacetic acid)
SMILESCCNC(=O)O[C@@H](C)c1ccc2c(n1)N1[C@@H](CNC[C@H]1C)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N4O2.2C2HF3O2/c1-4-18-16(21)22-11(3)14-6-5-12-7-13-9-17-8-10(2)20(13)15(12)19-14;2*3-2(4,5)1(6)7/h5-6,10-11,13,17H,4,7-9H2,1-3H3,(H,18,21);2*(H,6,7)/t10-,11+,13-;;/m1../s1
InChIKeyNBKQJKZRDWCCJI-VWJYOVQOSA-N
XLogP2.88
TPSA141.09 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.44
LogP ≤ 52.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze [(1S)-1-[(9R,13R)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-4-yl]ethyl] N-ethylcarbamate;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(9R,13R)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-4-yl]ethyl] N-ethylcarbamate;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of [(1S)-1-[(9R,13R)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-4-yl]ethyl] N-ethylcarbamate;bis(2,2,2-trifluoroacetic acid) (CID 87888817) is [(1S)-1-[(9R,13R)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-4-yl]ethyl] N-ethylcarbamate;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for [(1S)-1-[(9R,13R)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-4-yl]ethyl] N-ethylcarbamate;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for [(1S)-1-[(9R,13R)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-4-yl]ethyl] N-ethylcarbamate;bis(2,2,2-trifluoroacetic acid) is CCNC(=O)O[C@@H](C)c1ccc2c(n1)N1[C@@H](CNC[C@H]1C)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of [(1S)-1-[(9R,13R)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-4-yl]ethyl] N-ethylcarbamate;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is NBKQJKZRDWCCJI-VWJYOVQOSA-N. The full InChI is InChI=1S/C16H24N4O2.2C2HF3O2/c1-4-18-16(21)22-11(3)14-6-5-12-7-13-9-17-8-10(2)20(13)15(12)19-14;2*3-2(4,5)1(6)7/h5-6,10-11,13,17H,4,7-9H2,1-3H3,(H,18,21);2*(H,6,7)/t10-,11+,13-;;/m1../s1.
What are the key properties of [(1S)-1-[(9R,13R)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-4-yl]ethyl] N-ethylcarbamate;bis(2,2,2-trifluoroacetic acid)?
[(1S)-1-[(9R,13R)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-4-yl]ethyl] N-ethylcarbamate;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 532.44 g/mol, XLogP of 2.88, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(9R,13R)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-4-yl]ethyl] N-ethylcarbamate;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87888817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).