2,3,4-triethyl-16-methyl-20-[2-(trifluoromethyl)phenyl]-11,20-diazapentacyclo[9.9.0.02,4.05,10.012,19]icosa-5,7,9,12,14,18-hexaene

C32H35F3N2 — CID 123579901

IUPAC2,3,4-triethyl-16-methyl-20-[2-(trifluoromethyl)phenyl]-11,20-diazapentacyclo[9.9.0.02,4.05,10.012,19]icosa-5,7,9,12,14,18-hexaene
SMILESCCC1C2(CC)c3ccccc3N3C4=CC=CC(C)CC=C4N(c4ccccc4C(F)(F)F)C3C12CC
InChIInChI=1S/C32H35F3N2/c1-5-28-30(6-2)22-14-8-10-16-24(22)36-26-18-12-13-21(4)19-20-27(26)37(29(36)31(28,30)7-3)25-17-11-9-15-23(25)32(33,34)35/h8-18,20-21,28-29H,5-7,19H2,1-4H3
InChIKeyJSUNSXYVWTYXQF-UHFFFAOYSA-N
MW504.64 g/mol
LogP8.82
Rot. Bonds4

About 2,3,4-triethyl-16-methyl-20-[2-(trifluoromethyl)phenyl]-11,20-diazapentacyclo[9.9.0.02,4.05,10.012,19]icosa-5,7,9,12,14,18-hexaene

2,3,4-triethyl-16-methyl-20-[2-(trifluoromethyl)phenyl]-11,20-diazapentacyclo[9.9.0.02,4.05,10.012,19]icosa-5,7,9,12,14,18-hexaene (PubChem CID 123579901) has the molecular formula C32H35F3N2 and a molecular weight of 504.64 g/mol. Its IUPAC name is 2,3,4-triethyl-16-methyl-20-[2-(trifluoromethyl)phenyl]-11,20-diazapentacyclo[9.9.0.02,4.05,10.012,19]icosa-5,7,9,12,14,18-hexaene.

Molecular Properties

Compound Name2,3,4-triethyl-16-methyl-20-[2-(trifluoromethyl)phenyl]-11,20-diazapentacyclo[9.9.0.02,4.05,10.012,19]icosa-5,7,9,12,14,18-hexaene
PubChem CID123579901
Molecular FormulaC32H35F3N2
Molecular Weight504.64 g/mol
Exact Mass504.28
IUPAC Name2,3,4-triethyl-16-methyl-20-[2-(trifluoromethyl)phenyl]-11,20-diazapentacyclo[9.9.0.02,4.05,10.012,19]icosa-5,7,9,12,14,18-hexaene
SMILESCCC1C2(CC)c3ccccc3N3C4=CC=CC(C)CC=C4N(c4ccccc4C(F)(F)F)C3C12CC
InChIInChI=1S/C32H35F3N2/c1-5-28-30(6-2)22-14-8-10-16-24(22)36-26-18-12-13-21(4)19-20-27(26)37(29(36)31(28,30)7-3)25-17-11-9-15-23(25)32(33,34)35/h8-18,20-21,28-29H,5-7,19H2,1-4H3
InChIKeyJSUNSXYVWTYXQF-UHFFFAOYSA-N
XLogP8.82
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.64
LogP ≤ 58.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2,3,4-triethyl-16-methyl-20-[2-(trifluoromethyl)phenyl]-11,20-diazapentacyclo[9.9.0.02,4.05,10.012,19]icosa-5,7,9,12,14,18-hexaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,3,4-triethyl-16-methyl-20-[2-(trifluoromethyl)phenyl]-11,20-diazapentacyclo[9.9.0.02,4.05,10.012,19]icosa-5,7,9,12,14,18-hexaene?
The IUPAC name of 2,3,4-triethyl-16-methyl-20-[2-(trifluoromethyl)phenyl]-11,20-diazapentacyclo[9.9.0.02,4.05,10.012,19]icosa-5,7,9,12,14,18-hexaene (CID 123579901) is 2,3,4-triethyl-16-methyl-20-[2-(trifluoromethyl)phenyl]-11,20-diazapentacyclo[9.9.0.02,4.05,10.012,19]icosa-5,7,9,12,14,18-hexaene.
What is the SMILES notation for 2,3,4-triethyl-16-methyl-20-[2-(trifluoromethyl)phenyl]-11,20-diazapentacyclo[9.9.0.02,4.05,10.012,19]icosa-5,7,9,12,14,18-hexaene?
The canonical SMILES for 2,3,4-triethyl-16-methyl-20-[2-(trifluoromethyl)phenyl]-11,20-diazapentacyclo[9.9.0.02,4.05,10.012,19]icosa-5,7,9,12,14,18-hexaene is CCC1C2(CC)c3ccccc3N3C4=CC=CC(C)CC=C4N(c4ccccc4C(F)(F)F)C3C12CC.
What is the InChIKey of 2,3,4-triethyl-16-methyl-20-[2-(trifluoromethyl)phenyl]-11,20-diazapentacyclo[9.9.0.02,4.05,10.012,19]icosa-5,7,9,12,14,18-hexaene?
The InChIKey is JSUNSXYVWTYXQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F3N2/c1-5-28-30(6-2)22-14-8-10-16-24(22)36-26-18-12-13-21(4)19-20-27(26)37(29(36)31(28,30)7-3)25-17-11-9-15-23(25)32(33,34)35/h8-18,20-21,28-29H,5-7,19H2,1-4H3.
What are the key properties of 2,3,4-triethyl-16-methyl-20-[2-(trifluoromethyl)phenyl]-11,20-diazapentacyclo[9.9.0.02,4.05,10.012,19]icosa-5,7,9,12,14,18-hexaene?
2,3,4-triethyl-16-methyl-20-[2-(trifluoromethyl)phenyl]-11,20-diazapentacyclo[9.9.0.02,4.05,10.012,19]icosa-5,7,9,12,14,18-hexaene has a molecular weight of 504.64 g/mol, XLogP of 8.82, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-triethyl-16-methyl-20-[2-(trifluoromethyl)phenyl]-11,20-diazapentacyclo[9.9.0.02,4.05,10.012,19]icosa-5,7,9,12,14,18-hexaene is sourced from PubChem (CID 123579901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).