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

C40H43F12N5O9 — CID 11686685

IUPACN-[[3-[3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]phenyl]methyl]-3-[(4-methylpiperazin-1-yl)methyl]benzamide;tetrakis(2,2,2-trifluoroacetic acid)
SMILESCN1CCN(Cc2cccc(C(=O)NCc3cccc(-c4cccc(CN5C[C@@H]6C[C@H]5CN6)c4)c3)c2)CC1.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/C32H39N5O.4C2HF3O2/c1-35-11-13-36(14-12-35)21-25-6-4-10-29(17-25)32(38)34-19-24-5-2-8-27(15-24)28-9-3-7-26(16-28)22-37-23-30-18-31(37)20-33-30;4*3-2(4,5)1(6)7/h2-10,15-17,30-31,33H,11-14,18-23H2,1H3,(H,34,38);4*(H,6,7)/t30-,31-;;;;/m0..../s1
InChIKeyFODFKLAWONUELI-QCYLTUBGSA-N
MW965.79 g/mol
LogP6.11
Rot. Bonds8

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

N-[[3-[3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]phenyl]methyl]-3-[(4-methylpiperazin-1-yl)methyl]benzamide;tetrakis(2,2,2-trifluoroacetic acid) (PubChem CID 11686685) has the molecular formula C40H43F12N5O9 and a molecular weight of 965.79 g/mol. Its IUPAC name is N-[[3-[3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]phenyl]methyl]-3-[(4-methylpiperazin-1-yl)methyl]benzamide;tetrakis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-[[3-[3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]phenyl]methyl]-3-[(4-methylpiperazin-1-yl)methyl]benzamide;tetrakis(2,2,2-trifluoroacetic acid)
PubChem CID11686685
Molecular FormulaC40H43F12N5O9
Molecular Weight965.79 g/mol
Exact Mass965.29
IUPAC NameN-[[3-[3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]phenyl]methyl]-3-[(4-methylpiperazin-1-yl)methyl]benzamide;tetrakis(2,2,2-trifluoroacetic acid)
SMILESCN1CCN(Cc2cccc(C(=O)NCc3cccc(-c4cccc(CN5C[C@@H]6C[C@H]5CN6)c4)c3)c2)CC1.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/C32H39N5O.4C2HF3O2/c1-35-11-13-36(14-12-35)21-25-6-4-10-29(17-25)32(38)34-19-24-5-2-8-27(15-24)28-9-3-7-26(16-28)22-37-23-30-18-31(37)20-33-30;4*3-2(4,5)1(6)7/h2-10,15-17,30-31,33H,11-14,18-23H2,1H3,(H,34,38);4*(H,6,7)/t30-,31-;;;;/m0..../s1
InChIKeyFODFKLAWONUELI-QCYLTUBGSA-N
XLogP6.11
TPSA200.05 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500965.79
LogP ≤ 56.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]phenyl]methyl]-3-[(4-methylpiperazin-1-yl)methyl]benzamide;tetrakis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-[[3-[3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]phenyl]methyl]-3-[(4-methylpiperazin-1-yl)methyl]benzamide;tetrakis(2,2,2-trifluoroacetic acid) (CID 11686685) is N-[[3-[3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]phenyl]methyl]-3-[(4-methylpiperazin-1-yl)methyl]benzamide;tetrakis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-[[3-[3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]phenyl]methyl]-3-[(4-methylpiperazin-1-yl)methyl]benzamide;tetrakis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-[[3-[3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]phenyl]methyl]-3-[(4-methylpiperazin-1-yl)methyl]benzamide;tetrakis(2,2,2-trifluoroacetic acid) is CN1CCN(Cc2cccc(C(=O)NCc3cccc(-c4cccc(CN5C[C@@H]6C[C@H]5CN6)c4)c3)c2)CC1.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-[[3-[3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]phenyl]methyl]-3-[(4-methylpiperazin-1-yl)methyl]benzamide;tetrakis(2,2,2-trifluoroacetic acid)?
The InChIKey is FODFKLAWONUELI-QCYLTUBGSA-N. The full InChI is InChI=1S/C32H39N5O.4C2HF3O2/c1-35-11-13-36(14-12-35)21-25-6-4-10-29(17-25)32(38)34-19-24-5-2-8-27(15-24)28-9-3-7-26(16-28)22-37-23-30-18-31(37)20-33-30;4*3-2(4,5)1(6)7/h2-10,15-17,30-31,33H,11-14,18-23H2,1H3,(H,34,38);4*(H,6,7)/t30-,31-;;;;/m0..../s1.
What are the key properties of N-[[3-[3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]phenyl]methyl]-3-[(4-methylpiperazin-1-yl)methyl]benzamide;tetrakis(2,2,2-trifluoroacetic acid)?
N-[[3-[3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]phenyl]methyl]-3-[(4-methylpiperazin-1-yl)methyl]benzamide;tetrakis(2,2,2-trifluoroacetic acid) has a molecular weight of 965.79 g/mol, XLogP of 6.11, 8 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]phenyl]methyl]-3-[(4-methylpiperazin-1-yl)methyl]benzamide;tetrakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 11686685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).