(11S)-5-[3,5-bis(trifluoromethyl)phenyl]-1,4,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-2,10-dione

C19H14F6N4O2 — CID 169133685

IUPAC(11S)-5-[3,5-bis(trifluoromethyl)phenyl]-1,4,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-2,10-dione
SMILESO=C1Nc2ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc2C(=O)N2CCNC[C@@H]12
InChIInChI=1S/C19H14F6N4O2/c20-18(21,22)10-5-9(6-11(7-10)19(23,24)25)12-1-2-13-15(27-12)17(31)29-4-3-26-8-14(29)16(30)28-13/h1-2,5-7,14,26H,3-4,8H2,(H,28,30)/t14-/m0/s1
InChIKeyMEEKTYQBSAGSTI-AWEZNQCLSA-N
MW444.34 g/mol
LogP3.15
Rot. Bonds1

About (11S)-5-[3,5-bis(trifluoromethyl)phenyl]-1,4,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-2,10-dione

(11S)-5-[3,5-bis(trifluoromethyl)phenyl]-1,4,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-2,10-dione (PubChem CID 169133685) has the molecular formula C19H14F6N4O2 and a molecular weight of 444.34 g/mol. Its IUPAC name is (11S)-5-[3,5-bis(trifluoromethyl)phenyl]-1,4,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-2,10-dione.

Molecular Properties

Compound Name(11S)-5-[3,5-bis(trifluoromethyl)phenyl]-1,4,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-2,10-dione
PubChem CID169133685
Molecular FormulaC19H14F6N4O2
Molecular Weight444.34 g/mol
Exact Mass444.10
IUPAC Name(11S)-5-[3,5-bis(trifluoromethyl)phenyl]-1,4,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-2,10-dione
SMILESO=C1Nc2ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc2C(=O)N2CCNC[C@@H]12
InChIInChI=1S/C19H14F6N4O2/c20-18(21,22)10-5-9(6-11(7-10)19(23,24)25)12-1-2-13-15(27-12)17(31)29-4-3-26-8-14(29)16(30)28-13/h1-2,5-7,14,26H,3-4,8H2,(H,28,30)/t14-/m0/s1
InChIKeyMEEKTYQBSAGSTI-AWEZNQCLSA-N
XLogP3.15
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.34
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (11S)-5-[3,5-bis(trifluoromethyl)phenyl]-1,4,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-2,10-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11S)-5-[3,5-bis(trifluoromethyl)phenyl]-1,4,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-2,10-dione?
The IUPAC name of (11S)-5-[3,5-bis(trifluoromethyl)phenyl]-1,4,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-2,10-dione (CID 169133685) is (11S)-5-[3,5-bis(trifluoromethyl)phenyl]-1,4,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-2,10-dione.
What is the SMILES notation for (11S)-5-[3,5-bis(trifluoromethyl)phenyl]-1,4,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-2,10-dione?
The canonical SMILES for (11S)-5-[3,5-bis(trifluoromethyl)phenyl]-1,4,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-2,10-dione is O=C1Nc2ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc2C(=O)N2CCNC[C@@H]12.
What is the InChIKey of (11S)-5-[3,5-bis(trifluoromethyl)phenyl]-1,4,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-2,10-dione?
The InChIKey is MEEKTYQBSAGSTI-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H14F6N4O2/c20-18(21,22)10-5-9(6-11(7-10)19(23,24)25)12-1-2-13-15(27-12)17(31)29-4-3-26-8-14(29)16(30)28-13/h1-2,5-7,14,26H,3-4,8H2,(H,28,30)/t14-/m0/s1.
What are the key properties of (11S)-5-[3,5-bis(trifluoromethyl)phenyl]-1,4,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-2,10-dione?
(11S)-5-[3,5-bis(trifluoromethyl)phenyl]-1,4,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-2,10-dione has a molecular weight of 444.34 g/mol, XLogP of 3.15, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-5-[3,5-bis(trifluoromethyl)phenyl]-1,4,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-2,10-dione is sourced from PubChem (CID 169133685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).