4-phenyl-8-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene

C26H21F3N4S — CID 10790813

IUPAC4-phenyl-8-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
SMILESFC(F)(F)c1cccc(N2CCN(c3nc4cc(-c5ccccc5)sc4n4cccc34)CC2)c1
InChIInChI=1S/C26H21F3N4S/c27-26(28,29)19-8-4-9-20(16-19)31-12-14-32(15-13-31)24-22-10-5-11-33(22)25-21(30-24)17-23(34-25)18-6-2-1-3-7-18/h1-11,16-17H,12-15H2
InChIKeyLBCCJNLNXBZJDX-UHFFFAOYSA-N
MW478.54 g/mol
LogP6.56
Rot. Bonds3

About 4-phenyl-8-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene

4-phenyl-8-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene (PubChem CID 10790813) has the molecular formula C26H21F3N4S and a molecular weight of 478.54 g/mol. Its IUPAC name is 4-phenyl-8-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene.

Molecular Properties

Compound Name4-phenyl-8-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
PubChem CID10790813
Molecular FormulaC26H21F3N4S
Molecular Weight478.54 g/mol
Exact Mass478.14
IUPAC Name4-phenyl-8-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
SMILESFC(F)(F)c1cccc(N2CCN(c3nc4cc(-c5ccccc5)sc4n4cccc34)CC2)c1
InChIInChI=1S/C26H21F3N4S/c27-26(28,29)19-8-4-9-20(16-19)31-12-14-32(15-13-31)24-22-10-5-11-33(22)25-21(30-24)17-23(34-25)18-6-2-1-3-7-18/h1-11,16-17H,12-15H2
InChIKeyLBCCJNLNXBZJDX-UHFFFAOYSA-N
XLogP6.56
TPSA23.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.54
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-phenyl-8-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-8-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
The IUPAC name of 4-phenyl-8-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene (CID 10790813) is 4-phenyl-8-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene.
What is the SMILES notation for 4-phenyl-8-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
The canonical SMILES for 4-phenyl-8-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene is FC(F)(F)c1cccc(N2CCN(c3nc4cc(-c5ccccc5)sc4n4cccc34)CC2)c1.
What is the InChIKey of 4-phenyl-8-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
The InChIKey is LBCCJNLNXBZJDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N4S/c27-26(28,29)19-8-4-9-20(16-19)31-12-14-32(15-13-31)24-22-10-5-11-33(22)25-21(30-24)17-23(34-25)18-6-2-1-3-7-18/h1-11,16-17H,12-15H2.
What are the key properties of 4-phenyl-8-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
4-phenyl-8-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene has a molecular weight of 478.54 g/mol, XLogP of 6.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-8-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene is sourced from PubChem (CID 10790813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).