N-[[3-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]phenyl]methyl]-2-fluorobenzamide

C27H30FN3O3 — CID 23108490

IUPACN-[[3-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]phenyl]methyl]-2-fluorobenzamide
SMILESCOc1ccc(CN2CCN(c3cccc(CNC(=O)c4ccccc4F)c3)CC2)cc1OC
InChIInChI=1S/C27H30FN3O3/c1-33-25-11-10-21(17-26(25)34-2)19-30-12-14-31(15-13-30)22-7-5-6-20(16-22)18-29-27(32)23-8-3-4-9-24(23)28/h3-11,16-17H,12-15,18-19H2,1-2H3,(H,29,32)
InChIKeyDQBMIXFQBZNSNP-UHFFFAOYSA-N
MW463.55 g/mol
LogP4.10
Rot. Bonds8

About N-[[3-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]phenyl]methyl]-2-fluorobenzamide

N-[[3-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]phenyl]methyl]-2-fluorobenzamide (PubChem CID 23108490) has the molecular formula C27H30FN3O3 and a molecular weight of 463.55 g/mol. Its IUPAC name is N-[[3-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]phenyl]methyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[[3-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]phenyl]methyl]-2-fluorobenzamide
PubChem CID23108490
Molecular FormulaC27H30FN3O3
Molecular Weight463.55 g/mol
Exact Mass463.23
IUPAC NameN-[[3-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]phenyl]methyl]-2-fluorobenzamide
SMILESCOc1ccc(CN2CCN(c3cccc(CNC(=O)c4ccccc4F)c3)CC2)cc1OC
InChIInChI=1S/C27H30FN3O3/c1-33-25-11-10-21(17-26(25)34-2)19-30-12-14-31(15-13-30)22-7-5-6-20(16-22)18-29-27(32)23-8-3-4-9-24(23)28/h3-11,16-17H,12-15,18-19H2,1-2H3,(H,29,32)
InChIKeyDQBMIXFQBZNSNP-UHFFFAOYSA-N
XLogP4.10
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.55
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[3-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]phenyl]methyl]-2-fluorobenzamide with MolForge

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Related Compounds

N-[[3-[4-[(3-chloro-4-methoxyphenyl)methyl]piperazin-1-yl]phenyl]methyl]-2-methylbenzamide
CID 23108590
3-chloro-N-[[4-[4-[(3,4-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]phenyl]methyl]-2-methylbenzamide
CID 23108891
2-fluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]benzamide
CID 110779966
[2-methoxy-4-[(4-phenylpiperazin-1-yl)methyl]phenyl] N-methylcarbamate;hydrochloride
CID 18403872
N-[[3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]phenyl]methyl]benzamide
CID 23108907
N-[[3-[4-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]phenyl]methyl]-4-fluorobenzamide
CID 23108705
2-(3,4-dimethoxyphenyl)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]acetamide
CID 55815087
5-[[(2,6-difluorobenzoyl)amino]methyl]-2-methoxybenzoic acid
CID 45384671
N-[(3,4-dimethoxyphenyl)methyl]-4-(3-methoxyphenyl)piperazine-1-carboxamide
CID 38210733
N-benzyl-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 33069859
N-[[3-[4-[[4-(dimethylamino)phenyl]methyl]piperazin-1-yl]phenyl]methyl]benzamide
CID 23108735
methyl 3-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzoate
CID 8721345

Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]phenyl]methyl]-2-fluorobenzamide?
The IUPAC name of N-[[3-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]phenyl]methyl]-2-fluorobenzamide (CID 23108490) is N-[[3-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]phenyl]methyl]-2-fluorobenzamide.
What is the SMILES notation for N-[[3-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]phenyl]methyl]-2-fluorobenzamide?
The canonical SMILES for N-[[3-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]phenyl]methyl]-2-fluorobenzamide is COc1ccc(CN2CCN(c3cccc(CNC(=O)c4ccccc4F)c3)CC2)cc1OC.
What is the InChIKey of N-[[3-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]phenyl]methyl]-2-fluorobenzamide?
The InChIKey is DQBMIXFQBZNSNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O3/c1-33-25-11-10-21(17-26(25)34-2)19-30-12-14-31(15-13-30)22-7-5-6-20(16-22)18-29-27(32)23-8-3-4-9-24(23)28/h3-11,16-17H,12-15,18-19H2,1-2H3,(H,29,32).
What are the key properties of N-[[3-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]phenyl]methyl]-2-fluorobenzamide?
N-[[3-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]phenyl]methyl]-2-fluorobenzamide has a molecular weight of 463.55 g/mol, XLogP of 4.10, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]phenyl]methyl]-2-fluorobenzamide is sourced from PubChem (CID 23108490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).