N-[[2-fluoro-5-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-piperidin-4-ylbenzamide

C31H37FN4O — CID 11649025

IUPACN-[[2-fluoro-5-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-piperidin-4-ylbenzamide
SMILESC[C@H]1CN(Cc2cccc(-c3ccc(F)c(CNC(=O)c4cccc(C5CCNCC5)c4)c3)c2)CCN1
InChIInChI=1S/C31H37FN4O/c1-22-20-36(15-14-34-22)21-23-4-2-5-25(16-23)27-8-9-30(32)29(18-27)19-35-31(37)28-7-3-6-26(17-28)24-10-12-33-13-11-24/h2-9,16-18,22,24,33-34H,10-15,19-21H2,1H3,(H,35,37)/t22-/m0/s1
InChIKeyLIIKZFWJNFPRFW-QFIPXVFZSA-N
MW500.66 g/mol
LogP4.68
Rot. Bonds7

About N-[[2-fluoro-5-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-piperidin-4-ylbenzamide

N-[[2-fluoro-5-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-piperidin-4-ylbenzamide (PubChem CID 11649025) has the molecular formula C31H37FN4O and a molecular weight of 500.66 g/mol. Its IUPAC name is N-[[2-fluoro-5-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-piperidin-4-ylbenzamide.

Molecular Properties

Compound NameN-[[2-fluoro-5-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-piperidin-4-ylbenzamide
PubChem CID11649025
Molecular FormulaC31H37FN4O
Molecular Weight500.66 g/mol
Exact Mass500.30
IUPAC NameN-[[2-fluoro-5-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-piperidin-4-ylbenzamide
SMILESC[C@H]1CN(Cc2cccc(-c3ccc(F)c(CNC(=O)c4cccc(C5CCNCC5)c4)c3)c2)CCN1
InChIInChI=1S/C31H37FN4O/c1-22-20-36(15-14-34-22)21-23-4-2-5-25(16-23)27-8-9-30(32)29(18-27)19-35-31(37)28-7-3-6-26(17-28)24-10-12-33-13-11-24/h2-9,16-18,22,24,33-34H,10-15,19-21H2,1H3,(H,35,37)/t22-/m0/s1
InChIKeyLIIKZFWJNFPRFW-QFIPXVFZSA-N
XLogP4.68
TPSA56.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.66
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[[2-fluoro-5-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-piperidin-4-ylbenzamide with MolForge

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Related Compounds

N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[(3-methylpiperazin-1-yl)methyl]benzamide
CID 11672482
N-[[3-[3-[(3-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide
CID 11341940
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
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
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
N-[[3-[3-[(3-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 11341939
[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
3-ethoxy-N-[[4-fluoro-3-[3-[(3-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]benzamide;bis(2,2,2-trifluoroacetic acid)
CID 87622184
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
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

Frequently Asked Questions

What is the IUPAC name of N-[[2-fluoro-5-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-piperidin-4-ylbenzamide?
The IUPAC name of N-[[2-fluoro-5-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-piperidin-4-ylbenzamide (CID 11649025) is N-[[2-fluoro-5-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-piperidin-4-ylbenzamide.
What is the SMILES notation for N-[[2-fluoro-5-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-piperidin-4-ylbenzamide?
The canonical SMILES for N-[[2-fluoro-5-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-piperidin-4-ylbenzamide is C[C@H]1CN(Cc2cccc(-c3ccc(F)c(CNC(=O)c4cccc(C5CCNCC5)c4)c3)c2)CCN1.
What is the InChIKey of N-[[2-fluoro-5-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-piperidin-4-ylbenzamide?
The InChIKey is LIIKZFWJNFPRFW-QFIPXVFZSA-N. The full InChI is InChI=1S/C31H37FN4O/c1-22-20-36(15-14-34-22)21-23-4-2-5-25(16-23)27-8-9-30(32)29(18-27)19-35-31(37)28-7-3-6-26(17-28)24-10-12-33-13-11-24/h2-9,16-18,22,24,33-34H,10-15,19-21H2,1H3,(H,35,37)/t22-/m0/s1.
What are the key properties of N-[[2-fluoro-5-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-piperidin-4-ylbenzamide?
N-[[2-fluoro-5-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-piperidin-4-ylbenzamide has a molecular weight of 500.66 g/mol, XLogP of 4.68, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-fluoro-5-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-piperidin-4-ylbenzamide is sourced from PubChem (CID 11649025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).