3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide;tetrakis(2,2,2-trifluoroacetic acid)

C40H42F13N5O9 — CID 11564270

IUPAC3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]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(CN5C[C@@H]6C[C@H]5CN6)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/C32H38FN5O.4C2HF3O2/c1-22-18-37(11-10-34-22)19-24-4-2-6-26(12-24)30-14-23(8-9-31(30)33)16-36-32(39)27-7-3-5-25(13-27)20-38-21-28-15-29(38)17-35-28;4*3-2(4,5)1(6)7/h2-9,12-14,22,28-29,34-35H,10-11,15-21H2,1H3,(H,36,39);4*(H,6,7)/t22-,28-,29-;;;;/m0..../s1
InChIKeyAVVOVZLRLASRTA-ONKFDVKYSA-N
MW983.78 g/mol
LogP6.30
Rot. Bonds8

About 3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide;tetrakis(2,2,2-trifluoroacetic acid)

3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide;tetrakis(2,2,2-trifluoroacetic acid) (PubChem CID 11564270) has the molecular formula C40H42F13N5O9 and a molecular weight of 983.78 g/mol. Its IUPAC name is 3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]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-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide;tetrakis(2,2,2-trifluoroacetic acid)
PubChem CID11564270
Molecular FormulaC40H42F13N5O9
Molecular Weight983.78 g/mol
Exact Mass983.28
IUPAC Name3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]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(CN5C[C@@H]6C[C@H]5CN6)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/C32H38FN5O.4C2HF3O2/c1-22-18-37(11-10-34-22)19-24-4-2-6-26(12-24)30-14-23(8-9-31(30)33)16-36-32(39)27-7-3-5-25(13-27)20-38-21-28-15-29(38)17-35-28;4*3-2(4,5)1(6)7/h2-9,12-14,22,28-29,34-35H,10-11,15-21H2,1H3,(H,36,39);4*(H,6,7)/t22-,28-,29-;;;;/m0..../s1
InChIKeyAVVOVZLRLASRTA-ONKFDVKYSA-N
XLogP6.30
TPSA208.84 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500983.78
LogP ≤ 56.30
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze 3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide;tetrakis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[(3-methylpiperazin-1-yl)methyl]benzamide
CID 11672482
[3-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methylcarbamoyl]phenyl]methyl-trimethylazanium;bis(2,2,2-trifluoroacetic acid)
CID 11513235
3-[(dibenzylamino)methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide;tetrakis(2,2,2-trifluoroacetic acid)
CID 11643783
N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]benzamide;pentakis(2,2,2-trifluoroacetic acid)
CID 11700949
3-ethoxy-N-[[4-fluoro-3-[3-[(3-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]benzamide;bis(2,2,2-trifluoroacetic acid)
CID 87622184
3-(3-aza-6-azoniaspiro[5.5]undecan-3-ylmethyl)-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid
CID 87640257
N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[(4-methyl-4-prop-2-enylpiperazin-4-ium-1-yl)methyl]benzamide;tris(2,2,2-trifluoroacetic acid)
CID 11513515
2-[1-[[3-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methylcarbamoyl]phenyl]methyl]piperidin-4-yl]ethyl-trimethylazanium;2,2,2-trifluoroacetic acid;iodide
CID 68970245
N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[(1-methyl-1,7-diazaspiro[4.4]nonan-7-yl)methyl]benzamide;tris(2,2,2-trifluoroacetic acid)
CID 11556999
3-[(4-benzyl-4-methylpiperazin-4-ium-1-yl)methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide
CID 11693689
N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[(1-methylpiperazin-1-ium-1-yl)methyl]benzamide;2,2,2-trifluoroacetate
CID 140537265
methyl 3-[[3-[3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]phenyl]methylcarbamoyl]benzoate;bis(2,2,2-trifluoroacetic acid)
CID 87614434

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]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-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide;tetrakis(2,2,2-trifluoroacetic acid) (CID 11564270) is 3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]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-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]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-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]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(CN5C[C@@H]6C[C@H]5CN6)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-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]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 AVVOVZLRLASRTA-ONKFDVKYSA-N. The full InChI is InChI=1S/C32H38FN5O.4C2HF3O2/c1-22-18-37(11-10-34-22)19-24-4-2-6-26(12-24)30-14-23(8-9-31(30)33)16-36-32(39)27-7-3-5-25(13-27)20-38-21-28-15-29(38)17-35-28;4*3-2(4,5)1(6)7/h2-9,12-14,22,28-29,34-35H,10-11,15-21H2,1H3,(H,36,39);4*(H,6,7)/t22-,28-,29-;;;;/m0..../s1.
What are the key properties of 3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide;tetrakis(2,2,2-trifluoroacetic acid)?
3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]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 983.78 g/mol, XLogP of 6.30, 8 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]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 11564270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).