4-(3-methylpentan-3-yl)-10-[4-[4-(3-methylpentan-3-yl)-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone

C38H40F6N2O4 — CID 138713347

IUPAC4-(3-methylpentan-3-yl)-10-[4-[4-(3-methylpentan-3-yl)-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
SMILESCCC(C)(CC)c1ccc(-c2ccc(N3C(=O)C4C5C=CC(C4C3=O)C3C(=O)N(C(C)(CC)CC)C(=O)C53)cc2C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C38H40F6N2O4/c1-7-35(5,8-2)19-11-13-21(25(17-19)37(39,40)41)22-14-12-20(18-26(22)38(42,43)44)45-31(47)27-23-15-16-24(28(27)32(45)48)30-29(23)33(49)46(34(30)50)36(6,9-3)10-4/h11-18,23-24,27-30H,7-10H2,1-6H3
InChIKeyAXXVEBXUSOYAMD-UHFFFAOYSA-N
MW702.74 g/mol
LogP8.57
Rot. Bonds8

About 4-(3-methylpentan-3-yl)-10-[4-[4-(3-methylpentan-3-yl)-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone

4-(3-methylpentan-3-yl)-10-[4-[4-(3-methylpentan-3-yl)-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone (PubChem CID 138713347) has the molecular formula C38H40F6N2O4 and a molecular weight of 702.74 g/mol. Its IUPAC name is 4-(3-methylpentan-3-yl)-10-[4-[4-(3-methylpentan-3-yl)-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone.

Molecular Properties

Compound Name4-(3-methylpentan-3-yl)-10-[4-[4-(3-methylpentan-3-yl)-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
PubChem CID138713347
Molecular FormulaC38H40F6N2O4
Molecular Weight702.74 g/mol
Exact Mass702.29
IUPAC Name4-(3-methylpentan-3-yl)-10-[4-[4-(3-methylpentan-3-yl)-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
SMILESCCC(C)(CC)c1ccc(-c2ccc(N3C(=O)C4C5C=CC(C4C3=O)C3C(=O)N(C(C)(CC)CC)C(=O)C53)cc2C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C38H40F6N2O4/c1-7-35(5,8-2)19-11-13-21(25(17-19)37(39,40)41)22-14-12-20(18-26(22)38(42,43)44)45-31(47)27-23-15-16-24(28(27)32(45)48)30-29(23)33(49)46(34(30)50)36(6,9-3)10-4/h11-18,23-24,27-30H,7-10H2,1-6H3
InChIKeyAXXVEBXUSOYAMD-UHFFFAOYSA-N
XLogP8.57
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.74
LogP ≤ 58.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methylpentan-3-yl)-10-[4-[4-(3-methylpentan-3-yl)-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone?
The IUPAC name of 4-(3-methylpentan-3-yl)-10-[4-[4-(3-methylpentan-3-yl)-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone (CID 138713347) is 4-(3-methylpentan-3-yl)-10-[4-[4-(3-methylpentan-3-yl)-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)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 4-(3-methylpentan-3-yl)-10-[4-[4-(3-methylpentan-3-yl)-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone?
The canonical SMILES for 4-(3-methylpentan-3-yl)-10-[4-[4-(3-methylpentan-3-yl)-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone is CCC(C)(CC)c1ccc(-c2ccc(N3C(=O)C4C5C=CC(C4C3=O)C3C(=O)N(C(C)(CC)CC)C(=O)C53)cc2C(F)(F)F)c(C(F)(F)F)c1.
What is the InChIKey of 4-(3-methylpentan-3-yl)-10-[4-[4-(3-methylpentan-3-yl)-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone?
The InChIKey is AXXVEBXUSOYAMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40F6N2O4/c1-7-35(5,8-2)19-11-13-21(25(17-19)37(39,40)41)22-14-12-20(18-26(22)38(42,43)44)45-31(47)27-23-15-16-24(28(27)32(45)48)30-29(23)33(49)46(34(30)50)36(6,9-3)10-4/h11-18,23-24,27-30H,7-10H2,1-6H3.
What are the key properties of 4-(3-methylpentan-3-yl)-10-[4-[4-(3-methylpentan-3-yl)-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone?
4-(3-methylpentan-3-yl)-10-[4-[4-(3-methylpentan-3-yl)-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone has a molecular weight of 702.74 g/mol, XLogP of 8.57, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylpentan-3-yl)-10-[4-[4-(3-methylpentan-3-yl)-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone is sourced from PubChem (CID 138713347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).