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

C31H27F9N4O5 — CID 169133641

IUPAC5-[3,5-bis(trifluoromethyl)phenyl]-13-[2-[2-methyl-4-(trifluoromethoxy)phenoxy]acetyl]-1,6,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3,5,7-triene-2,10-dione;ethane
SMILESCC.Cc1cc(OC(F)(F)F)ccc1OCC(=O)N1CCN2C(=O)c3cc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)ncc3NC(=O)C2C1
InChIInChI=1S/C29H21F9N4O5.C2H6/c1-14-6-18(47-29(36,37)38)2-3-23(14)46-13-24(43)41-4-5-42-22(12-41)25(44)40-21-11-39-20(10-19(21)26(42)45)15-7-16(27(30,31)32)9-17(8-15)28(33,34)35;1-2/h2-3,6-11,22H,4-5,12-13H2,1H3,(H,40,44);1-2H3
InChIKeyIGKFMOVUFTXRRQ-UHFFFAOYSA-N
MW706.56 g/mol
LogP6.70
Rot. Bonds5

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

5-[3,5-bis(trifluoromethyl)phenyl]-13-[2-[2-methyl-4-(trifluoromethoxy)phenoxy]acetyl]-1,6,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3,5,7-triene-2,10-dione;ethane (PubChem CID 169133641) has the molecular formula C31H27F9N4O5 and a molecular weight of 706.56 g/mol. Its IUPAC name is 5-[3,5-bis(trifluoromethyl)phenyl]-13-[2-[2-methyl-4-(trifluoromethoxy)phenoxy]acetyl]-1,6,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3,5,7-triene-2,10-dione;ethane.

Molecular Properties

Compound Name5-[3,5-bis(trifluoromethyl)phenyl]-13-[2-[2-methyl-4-(trifluoromethoxy)phenoxy]acetyl]-1,6,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3,5,7-triene-2,10-dione;ethane
PubChem CID169133641
Molecular FormulaC31H27F9N4O5
Molecular Weight706.56 g/mol
Exact Mass706.18
IUPAC Name5-[3,5-bis(trifluoromethyl)phenyl]-13-[2-[2-methyl-4-(trifluoromethoxy)phenoxy]acetyl]-1,6,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3,5,7-triene-2,10-dione;ethane
SMILESCC.Cc1cc(OC(F)(F)F)ccc1OCC(=O)N1CCN2C(=O)c3cc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)ncc3NC(=O)C2C1
InChIInChI=1S/C29H21F9N4O5.C2H6/c1-14-6-18(47-29(36,37)38)2-3-23(14)46-13-24(43)41-4-5-42-22(12-41)25(44)40-21-11-39-20(10-19(21)26(42)45)15-7-16(27(30,31)32)9-17(8-15)28(33,34)35;1-2/h2-3,6-11,22H,4-5,12-13H2,1H3,(H,40,44);1-2H3
InChIKeyIGKFMOVUFTXRRQ-UHFFFAOYSA-N
XLogP6.70
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.56
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[3,5-bis(trifluoromethyl)phenyl]-13-[2-[2-methyl-4-(trifluoromethoxy)phenoxy]acetyl]-1,6,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3,5,7-triene-2,10-dione;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3,5-bis(trifluoromethyl)phenyl]-13-[2-[2-methyl-4-(trifluoromethoxy)phenoxy]acetyl]-1,6,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3,5,7-triene-2,10-dione;ethane?
The IUPAC name of 5-[3,5-bis(trifluoromethyl)phenyl]-13-[2-[2-methyl-4-(trifluoromethoxy)phenoxy]acetyl]-1,6,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3,5,7-triene-2,10-dione;ethane (CID 169133641) is 5-[3,5-bis(trifluoromethyl)phenyl]-13-[2-[2-methyl-4-(trifluoromethoxy)phenoxy]acetyl]-1,6,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3,5,7-triene-2,10-dione;ethane.
What is the SMILES notation for 5-[3,5-bis(trifluoromethyl)phenyl]-13-[2-[2-methyl-4-(trifluoromethoxy)phenoxy]acetyl]-1,6,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3,5,7-triene-2,10-dione;ethane?
The canonical SMILES for 5-[3,5-bis(trifluoromethyl)phenyl]-13-[2-[2-methyl-4-(trifluoromethoxy)phenoxy]acetyl]-1,6,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3,5,7-triene-2,10-dione;ethane is CC.Cc1cc(OC(F)(F)F)ccc1OCC(=O)N1CCN2C(=O)c3cc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)ncc3NC(=O)C2C1.
What is the InChIKey of 5-[3,5-bis(trifluoromethyl)phenyl]-13-[2-[2-methyl-4-(trifluoromethoxy)phenoxy]acetyl]-1,6,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3,5,7-triene-2,10-dione;ethane?
The InChIKey is IGKFMOVUFTXRRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F9N4O5.C2H6/c1-14-6-18(47-29(36,37)38)2-3-23(14)46-13-24(43)41-4-5-42-22(12-41)25(44)40-21-11-39-20(10-19(21)26(42)45)15-7-16(27(30,31)32)9-17(8-15)28(33,34)35;1-2/h2-3,6-11,22H,4-5,12-13H2,1H3,(H,40,44);1-2H3.
What are the key properties of 5-[3,5-bis(trifluoromethyl)phenyl]-13-[2-[2-methyl-4-(trifluoromethoxy)phenoxy]acetyl]-1,6,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3,5,7-triene-2,10-dione;ethane?
5-[3,5-bis(trifluoromethyl)phenyl]-13-[2-[2-methyl-4-(trifluoromethoxy)phenoxy]acetyl]-1,6,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3,5,7-triene-2,10-dione;ethane has a molecular weight of 706.56 g/mol, XLogP of 6.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,5-bis(trifluoromethyl)phenyl]-13-[2-[2-methyl-4-(trifluoromethoxy)phenoxy]acetyl]-1,6,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3,5,7-triene-2,10-dione;ethane is sourced from PubChem (CID 169133641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).