(2S,6S,8R,12S)-1,14-dimethyl-4,10-bis[4-(trifluoromethoxy)phenyl]-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone

C28H20F6N2O6 — CID 97292252

IUPAC(2S,6S,8R,12S)-1,14-dimethyl-4,10-bis[4-(trifluoromethoxy)phenyl]-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
SMILESCC1=CC2(C)[C@H]3C(=O)N(c4ccc(OC(F)(F)F)cc4)C(=O)[C@@H]3C1[C@@H]1C(=O)N(c3ccc(OC(F)(F)F)cc3)C(=O)[C@@H]12
InChIInChI=1S/C28H20F6N2O6/c1-12-11-26(2)20-18(22(37)35(24(20)39)13-3-7-15(8-4-13)41-27(29,30)31)17(12)19-21(26)25(40)36(23(19)38)14-5-9-16(10-6-14)42-28(32,33)34/h3-11,17-21H,1-2H3/t17?,18-,19+,20-,21-,26?/m1/s1
InChIKeyWTEFPNPOXRWSGL-CKIMKJIWSA-N
MW594.46 g/mol
LogP4.99
Rot. Bonds4

About (2S,6S,8R,12S)-1,14-dimethyl-4,10-bis[4-(trifluoromethoxy)phenyl]-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone

(2S,6S,8R,12S)-1,14-dimethyl-4,10-bis[4-(trifluoromethoxy)phenyl]-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone (PubChem CID 97292252) has the molecular formula C28H20F6N2O6 and a molecular weight of 594.46 g/mol. Its IUPAC name is (2S,6S,8R,12S)-1,14-dimethyl-4,10-bis[4-(trifluoromethoxy)phenyl]-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone.

Molecular Properties

Compound Name(2S,6S,8R,12S)-1,14-dimethyl-4,10-bis[4-(trifluoromethoxy)phenyl]-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
PubChem CID97292252
Molecular FormulaC28H20F6N2O6
Molecular Weight594.46 g/mol
Exact Mass594.12
IUPAC Name(2S,6S,8R,12S)-1,14-dimethyl-4,10-bis[4-(trifluoromethoxy)phenyl]-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
SMILESCC1=CC2(C)[C@H]3C(=O)N(c4ccc(OC(F)(F)F)cc4)C(=O)[C@@H]3C1[C@@H]1C(=O)N(c3ccc(OC(F)(F)F)cc3)C(=O)[C@@H]12
InChIInChI=1S/C28H20F6N2O6/c1-12-11-26(2)20-18(22(37)35(24(20)39)13-3-7-15(8-4-13)41-27(29,30)31)17(12)19-21(26)25(40)36(23(19)38)14-5-9-16(10-6-14)42-28(32,33)34/h3-11,17-21H,1-2H3/t17?,18-,19+,20-,21-,26?/m1/s1
InChIKeyWTEFPNPOXRWSGL-CKIMKJIWSA-N
XLogP4.99
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.46
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S,6S,8R,12S)-1,14-dimethyl-4,10-bis[4-(trifluoromethoxy)phenyl]-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,6S,8R,12S)-1,14-dimethyl-4,10-bis[4-(trifluoromethoxy)phenyl]-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone?
The IUPAC name of (2S,6S,8R,12S)-1,14-dimethyl-4,10-bis[4-(trifluoromethoxy)phenyl]-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone (CID 97292252) is (2S,6S,8R,12S)-1,14-dimethyl-4,10-bis[4-(trifluoromethoxy)phenyl]-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone.
What is the SMILES notation for (2S,6S,8R,12S)-1,14-dimethyl-4,10-bis[4-(trifluoromethoxy)phenyl]-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone?
The canonical SMILES for (2S,6S,8R,12S)-1,14-dimethyl-4,10-bis[4-(trifluoromethoxy)phenyl]-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone is CC1=CC2(C)[C@H]3C(=O)N(c4ccc(OC(F)(F)F)cc4)C(=O)[C@@H]3C1[C@@H]1C(=O)N(c3ccc(OC(F)(F)F)cc3)C(=O)[C@@H]12.
What is the InChIKey of (2S,6S,8R,12S)-1,14-dimethyl-4,10-bis[4-(trifluoromethoxy)phenyl]-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone?
The InChIKey is WTEFPNPOXRWSGL-CKIMKJIWSA-N. The full InChI is InChI=1S/C28H20F6N2O6/c1-12-11-26(2)20-18(22(37)35(24(20)39)13-3-7-15(8-4-13)41-27(29,30)31)17(12)19-21(26)25(40)36(23(19)38)14-5-9-16(10-6-14)42-28(32,33)34/h3-11,17-21H,1-2H3/t17?,18-,19+,20-,21-,26?/m1/s1.
What are the key properties of (2S,6S,8R,12S)-1,14-dimethyl-4,10-bis[4-(trifluoromethoxy)phenyl]-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone?
(2S,6S,8R,12S)-1,14-dimethyl-4,10-bis[4-(trifluoromethoxy)phenyl]-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone has a molecular weight of 594.46 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S,8R,12S)-1,14-dimethyl-4,10-bis[4-(trifluoromethoxy)phenyl]-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone is sourced from PubChem (CID 97292252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).