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

C29H32FN3O2 — CID 11365314

IUPACN-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-propanoylbenzamide
SMILESCCC(=O)c1cccc(C(=O)NCc2ccc(F)c(-c3cccc(CN4CCN[C@@H](C)C4)c3)c2)c1
InChIInChI=1S/C29H32FN3O2/c1-3-28(34)24-8-5-9-25(16-24)29(35)32-17-21-10-11-27(30)26(15-21)23-7-4-6-22(14-23)19-33-13-12-31-20(2)18-33/h4-11,14-16,20,31H,3,12-13,17-19H2,1-2H3,(H,32,35)/t20-/m0/s1
InChIKeyNAOXUXMOYDUMFJ-FQEVSTJZSA-N
MW473.59 g/mol
LogP4.81
Rot. Bonds8

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

N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-propanoylbenzamide (PubChem CID 11365314) has the molecular formula C29H32FN3O2 and a molecular weight of 473.59 g/mol. Its IUPAC name is N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-propanoylbenzamide.

Molecular Properties

Compound NameN-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-propanoylbenzamide
PubChem CID11365314
Molecular FormulaC29H32FN3O2
Molecular Weight473.59 g/mol
Exact Mass473.25
IUPAC NameN-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-propanoylbenzamide
SMILESCCC(=O)c1cccc(C(=O)NCc2ccc(F)c(-c3cccc(CN4CCN[C@@H](C)C4)c3)c2)c1
InChIInChI=1S/C29H32FN3O2/c1-3-28(34)24-8-5-9-25(16-24)29(35)32-17-21-10-11-27(30)26(15-21)23-7-4-6-22(14-23)19-33-13-12-31-20(2)18-33/h4-11,14-16,20,31H,3,12-13,17-19H2,1-2H3,(H,32,35)/t20-/m0/s1
InChIKeyNAOXUXMOYDUMFJ-FQEVSTJZSA-N
XLogP4.81
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.59
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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-propanoylbenzamide?
The IUPAC name of N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-propanoylbenzamide (CID 11365314) is N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-propanoylbenzamide.
What is the SMILES notation for N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-propanoylbenzamide?
The canonical SMILES for N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-propanoylbenzamide is CCC(=O)c1cccc(C(=O)NCc2ccc(F)c(-c3cccc(CN4CCN[C@@H](C)C4)c3)c2)c1.
What is the InChIKey of N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-propanoylbenzamide?
The InChIKey is NAOXUXMOYDUMFJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H32FN3O2/c1-3-28(34)24-8-5-9-25(16-24)29(35)32-17-21-10-11-27(30)26(15-21)23-7-4-6-22(14-23)19-33-13-12-31-20(2)18-33/h4-11,14-16,20,31H,3,12-13,17-19H2,1-2H3,(H,32,35)/t20-/m0/s1.
What are the key properties of N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-propanoylbenzamide?
N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-propanoylbenzamide has a molecular weight of 473.59 g/mol, XLogP of 4.81, 8 rotatable bonds, 2 hydrogen bond donors, and 4 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-propanoylbenzamide is sourced from PubChem (CID 11365314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).