(11S)-5-[3,5-bis(trifluoromethyl)phenyl]-13-[2-[2-iodo-4-(trifluoromethoxy)phenoxy]acetyl]-1,6,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3,5,7-triene-2,10-dione

C28H18F9IN4O5 — CID 169133558

IUPAC(11S)-5-[3,5-bis(trifluoromethyl)phenyl]-13-[2-[2-iodo-4-(trifluoromethoxy)phenoxy]acetyl]-1,6,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3,5,7-triene-2,10-dione
SMILESO=C1Nc2cnc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2C(=O)N2CCN(C(=O)COc3ccc(OC(F)(F)F)cc3I)C[C@@H]12
InChIInChI=1S/C28H18F9IN4O5/c29-26(30,31)14-5-13(6-15(7-14)27(32,33)34)19-9-17-20(10-39-19)40-24(44)21-11-41(3-4-42(21)25(17)45)23(43)12-46-22-2-1-16(8-18(22)38)47-28(35,36)37/h1-2,5-10,21H,3-4,11-12H2,(H,40,44)/t21-/m0/s1
InChIKeyBLXDHRVCEBXGMA-NRFANRHFSA-N
MW788.36 g/mol
LogP5.97
Rot. Bonds5

About (11S)-5-[3,5-bis(trifluoromethyl)phenyl]-13-[2-[2-iodo-4-(trifluoromethoxy)phenoxy]acetyl]-1,6,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3,5,7-triene-2,10-dione

(11S)-5-[3,5-bis(trifluoromethyl)phenyl]-13-[2-[2-iodo-4-(trifluoromethoxy)phenoxy]acetyl]-1,6,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3,5,7-triene-2,10-dione (PubChem CID 169133558) has the molecular formula C28H18F9IN4O5 and a molecular weight of 788.36 g/mol. Its IUPAC name is (11S)-5-[3,5-bis(trifluoromethyl)phenyl]-13-[2-[2-iodo-4-(trifluoromethoxy)phenoxy]acetyl]-1,6,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3,5,7-triene-2,10-dione.

Molecular Properties

Compound Name(11S)-5-[3,5-bis(trifluoromethyl)phenyl]-13-[2-[2-iodo-4-(trifluoromethoxy)phenoxy]acetyl]-1,6,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3,5,7-triene-2,10-dione
PubChem CID169133558
Molecular FormulaC28H18F9IN4O5
Molecular Weight788.36 g/mol
Exact Mass788.02
IUPAC Name(11S)-5-[3,5-bis(trifluoromethyl)phenyl]-13-[2-[2-iodo-4-(trifluoromethoxy)phenoxy]acetyl]-1,6,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3,5,7-triene-2,10-dione
SMILESO=C1Nc2cnc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2C(=O)N2CCN(C(=O)COc3ccc(OC(F)(F)F)cc3I)C[C@@H]12
InChIInChI=1S/C28H18F9IN4O5/c29-26(30,31)14-5-13(6-15(7-14)27(32,33)34)19-9-17-20(10-39-19)40-24(44)21-11-41(3-4-42(21)25(17)45)23(43)12-46-22-2-1-16(8-18(22)38)47-28(35,36)37/h1-2,5-10,21H,3-4,11-12H2,(H,40,44)/t21-/m0/s1
InChIKeyBLXDHRVCEBXGMA-NRFANRHFSA-N
XLogP5.97
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.36
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (11S)-5-[3,5-bis(trifluoromethyl)phenyl]-13-[2-[2-iodo-4-(trifluoromethoxy)phenoxy]acetyl]-1,6,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3,5,7-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]-13-[2-[2-iodo-4-(trifluoromethoxy)phenoxy]acetyl]-1,6,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3,5,7-triene-2,10-dione?
The IUPAC name of (11S)-5-[3,5-bis(trifluoromethyl)phenyl]-13-[2-[2-iodo-4-(trifluoromethoxy)phenoxy]acetyl]-1,6,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3,5,7-triene-2,10-dione (CID 169133558) is (11S)-5-[3,5-bis(trifluoromethyl)phenyl]-13-[2-[2-iodo-4-(trifluoromethoxy)phenoxy]acetyl]-1,6,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3,5,7-triene-2,10-dione.
What is the SMILES notation for (11S)-5-[3,5-bis(trifluoromethyl)phenyl]-13-[2-[2-iodo-4-(trifluoromethoxy)phenoxy]acetyl]-1,6,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3,5,7-triene-2,10-dione?
The canonical SMILES for (11S)-5-[3,5-bis(trifluoromethyl)phenyl]-13-[2-[2-iodo-4-(trifluoromethoxy)phenoxy]acetyl]-1,6,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3,5,7-triene-2,10-dione is O=C1Nc2cnc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2C(=O)N2CCN(C(=O)COc3ccc(OC(F)(F)F)cc3I)C[C@@H]12.
What is the InChIKey of (11S)-5-[3,5-bis(trifluoromethyl)phenyl]-13-[2-[2-iodo-4-(trifluoromethoxy)phenoxy]acetyl]-1,6,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3,5,7-triene-2,10-dione?
The InChIKey is BLXDHRVCEBXGMA-NRFANRHFSA-N. The full InChI is InChI=1S/C28H18F9IN4O5/c29-26(30,31)14-5-13(6-15(7-14)27(32,33)34)19-9-17-20(10-39-19)40-24(44)21-11-41(3-4-42(21)25(17)45)23(43)12-46-22-2-1-16(8-18(22)38)47-28(35,36)37/h1-2,5-10,21H,3-4,11-12H2,(H,40,44)/t21-/m0/s1.
What are the key properties of (11S)-5-[3,5-bis(trifluoromethyl)phenyl]-13-[2-[2-iodo-4-(trifluoromethoxy)phenoxy]acetyl]-1,6,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3,5,7-triene-2,10-dione?
(11S)-5-[3,5-bis(trifluoromethyl)phenyl]-13-[2-[2-iodo-4-(trifluoromethoxy)phenoxy]acetyl]-1,6,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3,5,7-triene-2,10-dione has a molecular weight of 788.36 g/mol, XLogP of 5.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-5-[3,5-bis(trifluoromethyl)phenyl]-13-[2-[2-iodo-4-(trifluoromethoxy)phenoxy]acetyl]-1,6,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3,5,7-triene-2,10-dione is sourced from PubChem (CID 169133558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).