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

C41H46F13N5O9 — CID 11700841

IUPACN-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[[methyl-(1-methylpyrrolidin-3-yl)amino]methyl]benzamide;tetrakis(2,2,2-trifluoroacetic acid)
SMILESC[C@H]1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(CN(C)C5CCN(C)C5)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/C33H42FN5O.4C2HF3O2/c1-24-20-39(15-13-35-24)22-27-7-4-8-28(16-27)31-18-25(10-11-32(31)34)19-36-33(40)29-9-5-6-26(17-29)21-38(3)30-12-14-37(2)23-30;4*3-2(4,5)1(6)7/h4-11,16-18,24,30,35H,12-15,19-23H2,1-3H3,(H,36,40);4*(H,6,7)/t24-,30?;;;;/m0..../s1
InChIKeyAHFWUPXLQFAVRR-FEOAHNKZSA-N
MW999.82 g/mol
LogP6.89
Rot. Bonds9

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

N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[[methyl-(1-methylpyrrolidin-3-yl)amino]methyl]benzamide;tetrakis(2,2,2-trifluoroacetic acid) (PubChem CID 11700841) has the molecular formula C41H46F13N5O9 and a molecular weight of 999.82 g/mol. Its IUPAC name is N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[[methyl-(1-methylpyrrolidin-3-yl)amino]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-[[methyl-(1-methylpyrrolidin-3-yl)amino]methyl]benzamide;tetrakis(2,2,2-trifluoroacetic acid)
PubChem CID11700841
Molecular FormulaC41H46F13N5O9
Molecular Weight999.82 g/mol
Exact Mass999.31
IUPAC NameN-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[[methyl-(1-methylpyrrolidin-3-yl)amino]methyl]benzamide;tetrakis(2,2,2-trifluoroacetic acid)
SMILESC[C@H]1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(CN(C)C5CCN(C)C5)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/C33H42FN5O.4C2HF3O2/c1-24-20-39(15-13-35-24)22-27-7-4-8-28(16-27)31-18-25(10-11-32(31)34)19-36-33(40)29-9-5-6-26(17-29)21-38(3)30-12-14-37(2)23-30;4*3-2(4,5)1(6)7/h4-11,16-18,24,30,35H,12-15,19-23H2,1-3H3,(H,36,40);4*(H,6,7)/t24-,30?;;;;/m0..../s1
InChIKeyAHFWUPXLQFAVRR-FEOAHNKZSA-N
XLogP6.89
TPSA200.05 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500999.82
LogP ≤ 56.89
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-[[methyl-(1-methylpyrrolidin-3-yl)amino]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-[[methyl-(1-methylpyrrolidin-3-yl)amino]methyl]benzamide;tetrakis(2,2,2-trifluoroacetic acid) (CID 11700841) is N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[[methyl-(1-methylpyrrolidin-3-yl)amino]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-[[methyl-(1-methylpyrrolidin-3-yl)amino]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-[[methyl-(1-methylpyrrolidin-3-yl)amino]methyl]benzamide;tetrakis(2,2,2-trifluoroacetic acid) is C[C@H]1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(CN(C)C5CCN(C)C5)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-[[methyl-(1-methylpyrrolidin-3-yl)amino]methyl]benzamide;tetrakis(2,2,2-trifluoroacetic acid)?
The InChIKey is AHFWUPXLQFAVRR-FEOAHNKZSA-N. The full InChI is InChI=1S/C33H42FN5O.4C2HF3O2/c1-24-20-39(15-13-35-24)22-27-7-4-8-28(16-27)31-18-25(10-11-32(31)34)19-36-33(40)29-9-5-6-26(17-29)21-38(3)30-12-14-37(2)23-30;4*3-2(4,5)1(6)7/h4-11,16-18,24,30,35H,12-15,19-23H2,1-3H3,(H,36,40);4*(H,6,7)/t24-,30?;;;;/m0..../s1.
What are the key properties of N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[[methyl-(1-methylpyrrolidin-3-yl)amino]methyl]benzamide;tetrakis(2,2,2-trifluoroacetic acid)?
N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[[methyl-(1-methylpyrrolidin-3-yl)amino]methyl]benzamide;tetrakis(2,2,2-trifluoroacetic acid) has a molecular weight of 999.82 g/mol, XLogP of 6.89, 9 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-[[methyl-(1-methylpyrrolidin-3-yl)amino]methyl]benzamide;tetrakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 11700841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).