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

C41H47F4N5O4 — CID 44529735

IUPACN-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[[4-(2-phenoxyethyl)piperazin-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
SMILESC[C@H]1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(CN5CCN(CCOc6ccccc6)CC5)c4)ccc3F)c2)CCN1.O=C(O)C(F)(F)F
InChIInChI=1S/C39H46FN5O2.C2HF3O2/c1-30-27-45(16-15-41-30)29-32-7-5-9-34(23-32)37-25-31(13-14-38(37)40)26-42-39(46)35-10-6-8-33(24-35)28-44-19-17-43(18-20-44)21-22-47-36-11-3-2-4-12-36;3-2(4,5)1(6)7/h2-14,23-25,30,41H,15-22,26-29H2,1H3,(H,42,46);(H,6,7)/t30-;/m0./s1
InChIKeyJIIOKTRDCZVSLD-CZCBIWLKSA-N
MW749.85 g/mol
LogP6.05
Rot. Bonds12

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

N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[[4-(2-phenoxyethyl)piperazin-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 44529735) has the molecular formula C41H47F4N5O4 and a molecular weight of 749.85 g/mol. Its IUPAC name is N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[[4-(2-phenoxyethyl)piperazin-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[[4-(2-phenoxyethyl)piperazin-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID44529735
Molecular FormulaC41H47F4N5O4
Molecular Weight749.85 g/mol
Exact Mass749.36
IUPAC NameN-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[[4-(2-phenoxyethyl)piperazin-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
SMILESC[C@H]1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(CN5CCN(CCOc6ccccc6)CC5)c4)ccc3F)c2)CCN1.O=C(O)C(F)(F)F
InChIInChI=1S/C39H46FN5O2.C2HF3O2/c1-30-27-45(16-15-41-30)29-32-7-5-9-34(23-32)37-25-31(13-14-38(37)40)26-42-39(46)35-10-6-8-33(24-35)28-44-19-17-43(18-20-44)21-22-47-36-11-3-2-4-12-36;3-2(4,5)1(6)7/h2-14,23-25,30,41H,15-22,26-29H2,1H3,(H,42,46);(H,6,7)/t30-;/m0./s1
InChIKeyJIIOKTRDCZVSLD-CZCBIWLKSA-N
XLogP6.05
TPSA97.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.85
LogP ≤ 56.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4S)-4-[(4-methoxyphenyl)methyl]piperidin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 44455371
4-[(1S)-1-[[(2R)-1-[2-(4-fluorophenoxy)ethyl]piperidine-2-carbonyl]amino]ethyl]benzoic acid;hydrochloride
CID 89914525
N-[(2S)-1-[4-(4-fluorophenoxy)piperidin-1-yl]-3-phenylpropan-2-yl]-4-(3-piperidin-1-ylpropoxy)benzamide;2,2,2-trifluoroacetic acid
CID 44528812
[2-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenyl]-[4-(4-fluorophenoxy)piperidin-1-yl]methanone
CID 44570490
N1-((2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(3-methoxybenzylamino)butan-2-yl)-5-(4-fluorophenoxy)-N3,N3-dipropylisophthalamide
CID 45271476
N1-((2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(3-methoxybenzylamino)butan-2-yl)-5-phenoxy-N3,N3-dipropylisophthalamide
CID 45272385
1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4S)-4-[(2-methoxyphenyl)methyl]piperidin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 44455369
Bz-D-Tyr(Et)-Phe(3-CF3)-Unk
CID 71185586
Bz(3-CF3)-D-Tyr(Et)-Phe-Unk
CID 71185601
N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)-3-(trifluoromethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide
CID 71185671
(2S)-2-[(2-fluoro-6-methylbenzoyl)amino]-3-[5-[6-methoxy-3-(2-piperidin-1-ylethyl)-2-(trifluoromethyl)phenyl]naphthalen-1-yl]propanoic acid
CID 170587936
(2S)-2-[(2-fluoro-6-methylbenzoyl)amino]-3-[5-[2-(2-piperidin-1-ylethoxy)phenyl]naphthalen-1-yl]propanoic acid
CID 170588229

Frequently Asked Questions

What is the IUPAC name of N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[[4-(2-phenoxyethyl)piperazin-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[[4-(2-phenoxyethyl)piperazin-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid (CID 44529735) is N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[[4-(2-phenoxyethyl)piperazin-1-yl]methyl]benzamide;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-[[4-(2-phenoxyethyl)piperazin-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[[4-(2-phenoxyethyl)piperazin-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid is C[C@H]1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(CN5CCN(CCOc6ccccc6)CC5)c4)ccc3F)c2)CCN1.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-[[4-(2-phenoxyethyl)piperazin-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is JIIOKTRDCZVSLD-CZCBIWLKSA-N. The full InChI is InChI=1S/C39H46FN5O2.C2HF3O2/c1-30-27-45(16-15-41-30)29-32-7-5-9-34(23-32)37-25-31(13-14-38(37)40)26-42-39(46)35-10-6-8-33(24-35)28-44-19-17-43(18-20-44)21-22-47-36-11-3-2-4-12-36;3-2(4,5)1(6)7/h2-14,23-25,30,41H,15-22,26-29H2,1H3,(H,42,46);(H,6,7)/t30-;/m0./s1.
What are the key properties of N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[[4-(2-phenoxyethyl)piperazin-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid?
N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[[4-(2-phenoxyethyl)piperazin-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 749.85 g/mol, XLogP of 6.05, 12 rotatable bonds, 3 hydrogen bond donors, and 7 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-[[4-(2-phenoxyethyl)piperazin-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44529735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).