N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[(3-methylpiperazin-1-yl)methyl]benzamide

C32H40FN5O — CID 11672482

IUPACN-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[(3-methylpiperazin-1-yl)methyl]benzamide
SMILESCC1CN(Cc2cccc(C(=O)NCc3ccc(F)c(-c4cccc(CN5CCN[C@@H](C)C5)c4)c3)c2)CCN1
InChIInChI=1S/C32H40FN5O/c1-23-19-37(13-11-34-23)21-26-5-3-7-28(15-26)30-17-25(9-10-31(30)33)18-36-32(39)29-8-4-6-27(16-29)22-38-14-12-35-24(2)20-38/h3-10,15-17,23-24,34-35H,11-14,18-22H2,1-2H3,(H,36,39)/t23-,24?/m0/s1
InChIKeyKWDRZIIFNVDPHT-UXMRNZNESA-N
MW529.70 g/mol
LogP4.01
Rot. Bonds8

About N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[(3-methylpiperazin-1-yl)methyl]benzamide

N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[(3-methylpiperazin-1-yl)methyl]benzamide (PubChem CID 11672482) has the molecular formula C32H40FN5O and a molecular weight of 529.70 g/mol. Its IUPAC name is N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[(3-methylpiperazin-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[(3-methylpiperazin-1-yl)methyl]benzamide
PubChem CID11672482
Molecular FormulaC32H40FN5O
Molecular Weight529.70 g/mol
Exact Mass529.32
IUPAC NameN-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[(3-methylpiperazin-1-yl)methyl]benzamide
SMILESCC1CN(Cc2cccc(C(=O)NCc3ccc(F)c(-c4cccc(CN5CCN[C@@H](C)C5)c4)c3)c2)CCN1
InChIInChI=1S/C32H40FN5O/c1-23-19-37(13-11-34-23)21-26-5-3-7-28(15-26)30-17-25(9-10-31(30)33)18-36-32(39)29-8-4-6-27(16-29)22-38-14-12-35-24(2)20-38/h3-10,15-17,23-24,34-35H,11-14,18-22H2,1-2H3,(H,36,39)/t23-,24?/m0/s1
InChIKeyKWDRZIIFNVDPHT-UXMRNZNESA-N
XLogP4.01
TPSA59.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.70
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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
[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
2-[1-[[3-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methylcarbamoyl]phenyl]methyl]piperidin-4-yl]ethyl-trimethylazanium iodide
CID 140537278
3-[(1,1-dimethyl-7-aza-1-azoniaspiro[4.4]nonan-7-yl)methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide iodide
CID 140537290
3-ethoxy-N-[[4-fluoro-3-[3-[(3-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]benzamide;bis(2,2,2-trifluoroacetic acid)
CID 87622184
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
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
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
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
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

Frequently Asked Questions

What is the IUPAC name of N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[(3-methylpiperazin-1-yl)methyl]benzamide?
The IUPAC name of N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[(3-methylpiperazin-1-yl)methyl]benzamide (CID 11672482) is N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[(3-methylpiperazin-1-yl)methyl]benzamide.
What is the SMILES notation for N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[(3-methylpiperazin-1-yl)methyl]benzamide?
The canonical SMILES for N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[(3-methylpiperazin-1-yl)methyl]benzamide is CC1CN(Cc2cccc(C(=O)NCc3ccc(F)c(-c4cccc(CN5CCN[C@@H](C)C5)c4)c3)c2)CCN1.
What is the InChIKey of N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[(3-methylpiperazin-1-yl)methyl]benzamide?
The InChIKey is KWDRZIIFNVDPHT-UXMRNZNESA-N. The full InChI is InChI=1S/C32H40FN5O/c1-23-19-37(13-11-34-23)21-26-5-3-7-28(15-26)30-17-25(9-10-31(30)33)18-36-32(39)29-8-4-6-27(16-29)22-38-14-12-35-24(2)20-38/h3-10,15-17,23-24,34-35H,11-14,18-22H2,1-2H3,(H,36,39)/t23-,24?/m0/s1.
What are the key properties of N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[(3-methylpiperazin-1-yl)methyl]benzamide?
N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[(3-methylpiperazin-1-yl)methyl]benzamide has a molecular weight of 529.70 g/mol, XLogP of 4.01, 8 rotatable bonds, 3 hydrogen bond donors, and 5 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-[(3-methylpiperazin-1-yl)methyl]benzamide is sourced from PubChem (CID 11672482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).