N-[(6S,7S)-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaen-6-yl]-2,2,2-trifluoroacetamide

C20H19F3N2O — CID 87537105

IUPACN-[(6S,7S)-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaen-6-yl]-2,2,2-trifluoroacetamide
SMILESO=C(N[C@H]1CCCN2c3ccccc3Cc3ccccc3[C@@H]12)C(F)(F)F
InChIInChI=1S/C20H19F3N2O/c21-20(22,23)19(26)24-16-9-5-11-25-17-10-4-2-7-14(17)12-13-6-1-3-8-15(13)18(16)25/h1-4,6-8,10,16,18H,5,9,11-12H2,(H,24,26)/t16-,18-/m0/s1
InChIKeyPYBJVNWDPJQIAS-WMZOPIPTSA-N
MW360.38 g/mol
LogP3.98
Rot. Bonds1

About N-[(6S,7S)-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaen-6-yl]-2,2,2-trifluoroacetamide

N-[(6S,7S)-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaen-6-yl]-2,2,2-trifluoroacetamide (PubChem CID 87537105) has the molecular formula C20H19F3N2O and a molecular weight of 360.38 g/mol. Its IUPAC name is N-[(6S,7S)-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaen-6-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(6S,7S)-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaen-6-yl]-2,2,2-trifluoroacetamide
PubChem CID87537105
Molecular FormulaC20H19F3N2O
Molecular Weight360.38 g/mol
Exact Mass360.14
IUPAC NameN-[(6S,7S)-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaen-6-yl]-2,2,2-trifluoroacetamide
SMILESO=C(N[C@H]1CCCN2c3ccccc3Cc3ccccc3[C@@H]12)C(F)(F)F
InChIInChI=1S/C20H19F3N2O/c21-20(22,23)19(26)24-16-9-5-11-25-17-10-4-2-7-14(17)12-13-6-1-3-8-15(13)18(16)25/h1-4,6-8,10,16,18H,5,9,11-12H2,(H,24,26)/t16-,18-/m0/s1
InChIKeyPYBJVNWDPJQIAS-WMZOPIPTSA-N
XLogP3.98
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[(6S,7S)-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaen-6-yl]-2,2,2-trifluoroacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(6S,7S)-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaen-6-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(6S,7S)-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaen-6-yl]-2,2,2-trifluoroacetamide (CID 87537105) is N-[(6S,7S)-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaen-6-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(6S,7S)-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaen-6-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(6S,7S)-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaen-6-yl]-2,2,2-trifluoroacetamide is O=C(N[C@H]1CCCN2c3ccccc3Cc3ccccc3[C@@H]12)C(F)(F)F.
What is the InChIKey of N-[(6S,7S)-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaen-6-yl]-2,2,2-trifluoroacetamide?
The InChIKey is PYBJVNWDPJQIAS-WMZOPIPTSA-N. The full InChI is InChI=1S/C20H19F3N2O/c21-20(22,23)19(26)24-16-9-5-11-25-17-10-4-2-7-14(17)12-13-6-1-3-8-15(13)18(16)25/h1-4,6-8,10,16,18H,5,9,11-12H2,(H,24,26)/t16-,18-/m0/s1.
What are the key properties of N-[(6S,7S)-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaen-6-yl]-2,2,2-trifluoroacetamide?
N-[(6S,7S)-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaen-6-yl]-2,2,2-trifluoroacetamide has a molecular weight of 360.38 g/mol, XLogP of 3.98, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6S,7S)-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaen-6-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 87537105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).