3-[[2-(dimethylamino)ethyl-methylamino]methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide;tetrakis(2,2,2-trifluoroacetic acid)

C40H46F13N5O9 — CID 11557081

IUPAC3-[[2-(dimethylamino)ethyl-methylamino]methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide;tetrakis(2,2,2-trifluoroacetic acid)
SMILESC[C@H]1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(CN(C)CCN(C)C)c4)ccc3F)c2)CCN1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C32H42FN5O.4C2HF3O2/c1-24-21-38(14-13-34-24)23-27-8-5-9-28(17-27)30-19-25(11-12-31(30)33)20-35-32(39)29-10-6-7-26(18-29)22-37(4)16-15-36(2)3;4*3-2(4,5)1(6)7/h5-12,17-19,24,34H,13-16,20-23H2,1-4H3,(H,35,39);4*(H,6,7)/t24-;;;;/m0..../s1
InChIKeyHWVDXBCWDBIWDM-YDXCJGEBSA-N
MW987.81 g/mol
LogP6.74
Rot. Bonds11

About 3-[[2-(dimethylamino)ethyl-methylamino]methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide;tetrakis(2,2,2-trifluoroacetic acid)

3-[[2-(dimethylamino)ethyl-methylamino]methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide;tetrakis(2,2,2-trifluoroacetic acid) (PubChem CID 11557081) has the molecular formula C40H46F13N5O9 and a molecular weight of 987.81 g/mol. Its IUPAC name is 3-[[2-(dimethylamino)ethyl-methylamino]methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide;tetrakis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name3-[[2-(dimethylamino)ethyl-methylamino]methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide;tetrakis(2,2,2-trifluoroacetic acid)
PubChem CID11557081
Molecular FormulaC40H46F13N5O9
Molecular Weight987.81 g/mol
Exact Mass987.31
IUPAC Name3-[[2-(dimethylamino)ethyl-methylamino]methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide;tetrakis(2,2,2-trifluoroacetic acid)
SMILESC[C@H]1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(CN(C)CCN(C)C)c4)ccc3F)c2)CCN1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C32H42FN5O.4C2HF3O2/c1-24-21-38(14-13-34-24)23-27-8-5-9-28(17-27)30-19-25(11-12-31(30)33)20-35-32(39)29-10-6-7-26(18-29)22-37(4)16-15-36(2)3;4*3-2(4,5)1(6)7/h5-12,17-19,24,34H,13-16,20-23H2,1-4H3,(H,35,39);4*(H,6,7)/t24-;;;;/m0..../s1
InChIKeyHWVDXBCWDBIWDM-YDXCJGEBSA-N
XLogP6.74
TPSA200.05 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500987.81
LogP ≤ 56.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze 3-[[2-(dimethylamino)ethyl-methylamino]methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide;tetrakis(2,2,2-trifluoroacetic acid) 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 3-[[2-(dimethylamino)ethyl-methylamino]methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide;tetrakis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 3-[[2-(dimethylamino)ethyl-methylamino]methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide;tetrakis(2,2,2-trifluoroacetic acid) (CID 11557081) is 3-[[2-(dimethylamino)ethyl-methylamino]methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide;tetrakis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 3-[[2-(dimethylamino)ethyl-methylamino]methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide;tetrakis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 3-[[2-(dimethylamino)ethyl-methylamino]methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide;tetrakis(2,2,2-trifluoroacetic acid) is C[C@H]1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(CN(C)CCN(C)C)c4)ccc3F)c2)CCN1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[[2-(dimethylamino)ethyl-methylamino]methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide;tetrakis(2,2,2-trifluoroacetic acid)?
The InChIKey is HWVDXBCWDBIWDM-YDXCJGEBSA-N. The full InChI is InChI=1S/C32H42FN5O.4C2HF3O2/c1-24-21-38(14-13-34-24)23-27-8-5-9-28(17-27)30-19-25(11-12-31(30)33)20-35-32(39)29-10-6-7-26(18-29)22-37(4)16-15-36(2)3;4*3-2(4,5)1(6)7/h5-12,17-19,24,34H,13-16,20-23H2,1-4H3,(H,35,39);4*(H,6,7)/t24-;;;;/m0..../s1.
What are the key properties of 3-[[2-(dimethylamino)ethyl-methylamino]methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide;tetrakis(2,2,2-trifluoroacetic acid)?
3-[[2-(dimethylamino)ethyl-methylamino]methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide;tetrakis(2,2,2-trifluoroacetic acid) has a molecular weight of 987.81 g/mol, XLogP of 6.74, 11 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(dimethylamino)ethyl-methylamino]methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide;tetrakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 11557081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).