6-(4-ethylcyclohexyl)-13-[4-(trifluoromethyl)cyclohexyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone

C29H29F3N2O4 — CID 59469720

IUPAC6-(4-ethylcyclohexyl)-13-[4-(trifluoromethyl)cyclohexyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
SMILESCCC1CCC(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(C2CCC(C(F)(F)F)CC2)C4=O)CC1
InChIInChI=1S/C29H29F3N2O4/c1-2-15-3-7-17(8-4-15)33-25(35)19-11-13-21-24-22(14-12-20(23(19)24)26(33)36)28(38)34(27(21)37)18-9-5-16(6-10-18)29(30,31)32/h11-18H,2-10H2,1H3
InChIKeyMGICTDYGIXIRRT-UHFFFAOYSA-N
MW526.56 g/mol
LogP6.12
Rot. Bonds3

About 6-(4-ethylcyclohexyl)-13-[4-(trifluoromethyl)cyclohexyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone

6-(4-ethylcyclohexyl)-13-[4-(trifluoromethyl)cyclohexyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone (PubChem CID 59469720) has the molecular formula C29H29F3N2O4 and a molecular weight of 526.56 g/mol. Its IUPAC name is 6-(4-ethylcyclohexyl)-13-[4-(trifluoromethyl)cyclohexyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone.

Molecular Properties

Compound Name6-(4-ethylcyclohexyl)-13-[4-(trifluoromethyl)cyclohexyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
PubChem CID59469720
Molecular FormulaC29H29F3N2O4
Molecular Weight526.56 g/mol
Exact Mass526.21
IUPAC Name6-(4-ethylcyclohexyl)-13-[4-(trifluoromethyl)cyclohexyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
SMILESCCC1CCC(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(C2CCC(C(F)(F)F)CC2)C4=O)CC1
InChIInChI=1S/C29H29F3N2O4/c1-2-15-3-7-17(8-4-15)33-25(35)19-11-13-21-24-22(14-12-20(23(19)24)26(33)36)28(38)34(27(21)37)18-9-5-16(6-10-18)29(30,31)32/h11-18H,2-10H2,1H3
InChIKeyMGICTDYGIXIRRT-UHFFFAOYSA-N
XLogP6.12
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.56
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-(4-ethylcyclohexyl)-13-[4-(trifluoromethyl)cyclohexyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(4-ethylcyclohexyl)-13-[4-(trifluoromethyl)cyclohexyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
The IUPAC name of 6-(4-ethylcyclohexyl)-13-[4-(trifluoromethyl)cyclohexyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone (CID 59469720) is 6-(4-ethylcyclohexyl)-13-[4-(trifluoromethyl)cyclohexyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone.
What is the SMILES notation for 6-(4-ethylcyclohexyl)-13-[4-(trifluoromethyl)cyclohexyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
The canonical SMILES for 6-(4-ethylcyclohexyl)-13-[4-(trifluoromethyl)cyclohexyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone is CCC1CCC(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(C2CCC(C(F)(F)F)CC2)C4=O)CC1.
What is the InChIKey of 6-(4-ethylcyclohexyl)-13-[4-(trifluoromethyl)cyclohexyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
The InChIKey is MGICTDYGIXIRRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N2O4/c1-2-15-3-7-17(8-4-15)33-25(35)19-11-13-21-24-22(14-12-20(23(19)24)26(33)36)28(38)34(27(21)37)18-9-5-16(6-10-18)29(30,31)32/h11-18H,2-10H2,1H3.
What are the key properties of 6-(4-ethylcyclohexyl)-13-[4-(trifluoromethyl)cyclohexyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
6-(4-ethylcyclohexyl)-13-[4-(trifluoromethyl)cyclohexyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone has a molecular weight of 526.56 g/mol, XLogP of 6.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-ethylcyclohexyl)-13-[4-(trifluoromethyl)cyclohexyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone is sourced from PubChem (CID 59469720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).