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

C41H44F13N5O9 — CID 11700839

IUPACN-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzamide;tetrakis(2,2,2-trifluoroacetic acid)
SMILESC[C@H]1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(CN5C[C@@H]6C[C@H]5CN6C)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/C33H40FN5O.4C2HF3O2/c1-23-18-38(12-11-35-23)19-25-5-3-7-27(13-25)31-15-24(9-10-32(31)34)17-36-33(40)28-8-4-6-26(14-28)20-39-22-29-16-30(39)21-37(29)2;4*3-2(4,5)1(6)7/h3-10,13-15,23,29-30,35H,11-12,16-22H2,1-2H3,(H,36,40);4*(H,6,7)/t23-,29-,30-;;;;/m0..../s1
InChIKeyHQVGSJMDVCFLST-BDWGZQPLSA-N
MW997.80 g/mol
LogP6.64
Rot. Bonds8

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

N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzamide;tetrakis(2,2,2-trifluoroacetic acid) (PubChem CID 11700839) has the molecular formula C41H44F13N5O9 and a molecular weight of 997.80 g/mol. Its IUPAC name is N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzamide;tetrakis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzamide;tetrakis(2,2,2-trifluoroacetic acid)
PubChem CID11700839
Molecular FormulaC41H44F13N5O9
Molecular Weight997.80 g/mol
Exact Mass997.29
IUPAC NameN-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzamide;tetrakis(2,2,2-trifluoroacetic acid)
SMILESC[C@H]1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(CN5C[C@@H]6C[C@H]5CN6C)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/C33H40FN5O.4C2HF3O2/c1-23-18-38(12-11-35-23)19-25-5-3-7-27(13-25)31-15-24(9-10-32(31)34)17-36-33(40)28-8-4-6-26(14-28)20-39-22-29-16-30(39)21-37(29)2;4*3-2(4,5)1(6)7/h3-10,13-15,23,29-30,35H,11-12,16-22H2,1-2H3,(H,36,40);4*(H,6,7)/t23-,29-,30-;;;;/m0..../s1
InChIKeyHQVGSJMDVCFLST-BDWGZQPLSA-N
XLogP6.64
TPSA200.05 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500997.80
LogP ≤ 56.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzamide;tetrakis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzamide;tetrakis(2,2,2-trifluoroacetic acid) (CID 11700839) is N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzamide;tetrakis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzamide;tetrakis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzamide;tetrakis(2,2,2-trifluoroacetic acid) is C[C@H]1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(CN5C[C@@H]6C[C@H]5CN6C)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 N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzamide;tetrakis(2,2,2-trifluoroacetic acid)?
The InChIKey is HQVGSJMDVCFLST-BDWGZQPLSA-N. The full InChI is InChI=1S/C33H40FN5O.4C2HF3O2/c1-23-18-38(12-11-35-23)19-25-5-3-7-27(13-25)31-15-24(9-10-32(31)34)17-36-33(40)28-8-4-6-26(14-28)20-39-22-29-16-30(39)21-37(29)2;4*3-2(4,5)1(6)7/h3-10,13-15,23,29-30,35H,11-12,16-22H2,1-2H3,(H,36,40);4*(H,6,7)/t23-,29-,30-;;;;/m0..../s1.
What are the key properties of N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzamide;tetrakis(2,2,2-trifluoroacetic acid)?
N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzamide;tetrakis(2,2,2-trifluoroacetic acid) has a molecular weight of 997.80 g/mol, XLogP of 6.64, 8 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzamide;tetrakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 11700839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).