1-[2,6-dibromo-4-[2-[3,5-dibromo-4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol

C31H38Br4F6N4O4 — CID 46901059

IUPAC1-[2,6-dibromo-4-[2-[3,5-dibromo-4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
SMILESCN1CCN(CC(O)COc2c(Br)cc(C(c3cc(Br)c(OCC(O)CN4CCN(C)CC4)c(Br)c3)(C(F)(F)F)C(F)(F)F)cc2Br)CC1
InChIInChI=1S/C31H38Br4F6N4O4/c1-42-3-7-44(8-4-42)15-21(46)17-48-27-23(32)11-19(12-24(27)33)29(30(36,37)38,31(39,40)41)20-13-25(34)28(26(35)14-20)49-18-22(47)16-45-9-5-43(2)6-10-45/h11-14,21-22,46-47H,3-10,15-18H2,1-2H3
InChIKeyGGMPSENEASCRJD-UHFFFAOYSA-N
MW964.27 g/mol
LogP6.12
Rot. Bonds12

About 1-[2,6-dibromo-4-[2-[3,5-dibromo-4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol

1-[2,6-dibromo-4-[2-[3,5-dibromo-4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol (PubChem CID 46901059) has the molecular formula C31H38Br4F6N4O4 and a molecular weight of 964.27 g/mol. Its IUPAC name is 1-[2,6-dibromo-4-[2-[3,5-dibromo-4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-[2,6-dibromo-4-[2-[3,5-dibromo-4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
PubChem CID46901059
Molecular FormulaC31H38Br4F6N4O4
Molecular Weight964.27 g/mol
Exact Mass959.95
IUPAC Name1-[2,6-dibromo-4-[2-[3,5-dibromo-4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
SMILESCN1CCN(CC(O)COc2c(Br)cc(C(c3cc(Br)c(OCC(O)CN4CCN(C)CC4)c(Br)c3)(C(F)(F)F)C(F)(F)F)cc2Br)CC1
InChIInChI=1S/C31H38Br4F6N4O4/c1-42-3-7-44(8-4-42)15-21(46)17-48-27-23(32)11-19(12-24(27)33)29(30(36,37)38,31(39,40)41)20-13-25(34)28(26(35)14-20)49-18-22(47)16-45-9-5-43(2)6-10-45/h11-14,21-22,46-47H,3-10,15-18H2,1-2H3
InChIKeyGGMPSENEASCRJD-UHFFFAOYSA-N
XLogP6.12
TPSA71.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500964.27
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[2,6-dibromo-4-[2-[3,5-dibromo-4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol 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 1-[2,6-dibromo-4-[2-[3,5-dibromo-4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol?
The IUPAC name of 1-[2,6-dibromo-4-[2-[3,5-dibromo-4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol (CID 46901059) is 1-[2,6-dibromo-4-[2-[3,5-dibromo-4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol.
What is the SMILES notation for 1-[2,6-dibromo-4-[2-[3,5-dibromo-4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol?
The canonical SMILES for 1-[2,6-dibromo-4-[2-[3,5-dibromo-4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol is CN1CCN(CC(O)COc2c(Br)cc(C(c3cc(Br)c(OCC(O)CN4CCN(C)CC4)c(Br)c3)(C(F)(F)F)C(F)(F)F)cc2Br)CC1.
What is the InChIKey of 1-[2,6-dibromo-4-[2-[3,5-dibromo-4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol?
The InChIKey is GGMPSENEASCRJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38Br4F6N4O4/c1-42-3-7-44(8-4-42)15-21(46)17-48-27-23(32)11-19(12-24(27)33)29(30(36,37)38,31(39,40)41)20-13-25(34)28(26(35)14-20)49-18-22(47)16-45-9-5-43(2)6-10-45/h11-14,21-22,46-47H,3-10,15-18H2,1-2H3.
What are the key properties of 1-[2,6-dibromo-4-[2-[3,5-dibromo-4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol?
1-[2,6-dibromo-4-[2-[3,5-dibromo-4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol has a molecular weight of 964.27 g/mol, XLogP of 6.12, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-dibromo-4-[2-[3,5-dibromo-4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol is sourced from PubChem (CID 46901059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).