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

C36H47FN4O2 — CID 11614037

IUPACN-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-N-(3-methoxypropyl)-3-(piperidin-4-ylmethyl)benzamide
SMILESCOCCCN(Cc1ccc(F)c(-c2cccc(CN3CCN[C@@H](C)C3)c2)c1)C(=O)c1cccc(CC2CCNCC2)c1
InChIInChI=1S/C36H47FN4O2/c1-27-24-40(18-16-39-27)25-30-7-4-8-32(22-30)34-23-31(10-11-35(34)37)26-41(17-5-19-43-2)36(42)33-9-3-6-29(21-33)20-28-12-14-38-15-13-28/h3-4,6-11,21-23,27-28,38-39H,5,12-20,24-26H2,1-2H3/t27-/m0/s1
InChIKeyFEZSIDJLWXFFLI-MHZLTWQESA-N
MW586.80 g/mol
LogP5.51
Rot. Bonds12

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

N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-N-(3-methoxypropyl)-3-(piperidin-4-ylmethyl)benzamide (PubChem CID 11614037) has the molecular formula C36H47FN4O2 and a molecular weight of 586.80 g/mol. Its IUPAC name is N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-N-(3-methoxypropyl)-3-(piperidin-4-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-N-(3-methoxypropyl)-3-(piperidin-4-ylmethyl)benzamide
PubChem CID11614037
Molecular FormulaC36H47FN4O2
Molecular Weight586.80 g/mol
Exact Mass586.37
IUPAC NameN-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-N-(3-methoxypropyl)-3-(piperidin-4-ylmethyl)benzamide
SMILESCOCCCN(Cc1ccc(F)c(-c2cccc(CN3CCN[C@@H](C)C3)c2)c1)C(=O)c1cccc(CC2CCNCC2)c1
InChIInChI=1S/C36H47FN4O2/c1-27-24-40(18-16-39-27)25-30-7-4-8-32(22-30)34-23-31(10-11-35(34)37)26-41(17-5-19-43-2)36(42)33-9-3-6-29(21-33)20-28-12-14-38-15-13-28/h3-4,6-11,21-23,27-28,38-39H,5,12-20,24-26H2,1-2H3/t27-/m0/s1
InChIKeyFEZSIDJLWXFFLI-MHZLTWQESA-N
XLogP5.51
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.80
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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]-N-(3-methoxypropyl)-3-(piperidin-4-ylmethyl)benzamide?
The IUPAC name of N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-N-(3-methoxypropyl)-3-(piperidin-4-ylmethyl)benzamide (CID 11614037) is N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-N-(3-methoxypropyl)-3-(piperidin-4-ylmethyl)benzamide.
What is the SMILES notation for N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-N-(3-methoxypropyl)-3-(piperidin-4-ylmethyl)benzamide?
The canonical SMILES for N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-N-(3-methoxypropyl)-3-(piperidin-4-ylmethyl)benzamide is COCCCN(Cc1ccc(F)c(-c2cccc(CN3CCN[C@@H](C)C3)c2)c1)C(=O)c1cccc(CC2CCNCC2)c1.
What is the InChIKey of N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-N-(3-methoxypropyl)-3-(piperidin-4-ylmethyl)benzamide?
The InChIKey is FEZSIDJLWXFFLI-MHZLTWQESA-N. The full InChI is InChI=1S/C36H47FN4O2/c1-27-24-40(18-16-39-27)25-30-7-4-8-32(22-30)34-23-31(10-11-35(34)37)26-41(17-5-19-43-2)36(42)33-9-3-6-29(21-33)20-28-12-14-38-15-13-28/h3-4,6-11,21-23,27-28,38-39H,5,12-20,24-26H2,1-2H3/t27-/m0/s1.
What are the key properties of N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-N-(3-methoxypropyl)-3-(piperidin-4-ylmethyl)benzamide?
N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-N-(3-methoxypropyl)-3-(piperidin-4-ylmethyl)benzamide has a molecular weight of 586.80 g/mol, XLogP of 5.51, 12 rotatable bonds, 2 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]-N-(3-methoxypropyl)-3-(piperidin-4-ylmethyl)benzamide is sourced from PubChem (CID 11614037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).