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

C27H30FN3O3 — CID 23108705

IUPACN-[[3-[4-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]phenyl]methyl]-4-fluorobenzamide
SMILESCOc1ccc(CN2CCN(c3cccc(CNC(=O)c4ccc(F)cc4)c3)CC2)c(OC)c1
InChIInChI=1S/C27H30FN3O3/c1-33-25-11-8-22(26(17-25)34-2)19-30-12-14-31(15-13-30)24-5-3-4-20(16-24)18-29-27(32)21-6-9-23(28)10-7-21/h3-11,16-17H,12-15,18-19H2,1-2H3,(H,29,32)
InChIKeyROHTZKHSOWRSOF-UHFFFAOYSA-N
MW463.55 g/mol
LogP4.10
Rot. Bonds8

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

N-[[3-[4-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]phenyl]methyl]-4-fluorobenzamide (PubChem CID 23108705) has the molecular formula C27H30FN3O3 and a molecular weight of 463.55 g/mol. Its IUPAC name is N-[[3-[4-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]phenyl]methyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[[3-[4-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]phenyl]methyl]-4-fluorobenzamide
PubChem CID23108705
Molecular FormulaC27H30FN3O3
Molecular Weight463.55 g/mol
Exact Mass463.23
IUPAC NameN-[[3-[4-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]phenyl]methyl]-4-fluorobenzamide
SMILESCOc1ccc(CN2CCN(c3cccc(CNC(=O)c4ccc(F)cc4)c3)CC2)c(OC)c1
InChIInChI=1S/C27H30FN3O3/c1-33-25-11-8-22(26(17-25)34-2)19-30-12-14-31(15-13-30)24-5-3-4-20(16-24)18-29-27(32)21-6-9-23(28)10-7-21/h3-11,16-17H,12-15,18-19H2,1-2H3,(H,29,32)
InChIKeyROHTZKHSOWRSOF-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

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Related Compounds

N-[[3-[1-[(2,4-dimethoxyphenyl)methyl]piperidin-4-yl]phenyl]methyl]-4-methylsulfanylbenzamide
CID 23108698
4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-N-[(3-methylphenyl)methyl]benzamide
CID 42858721
N'-[(2,4-dimethoxyphenyl)methyl]-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]oxamide
CID 167925450
4-fluoro-N-[[3-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]phenyl]methyl]benzamide
CID 23108835
N-[[4-[1-[(2,4-dimethoxyphenyl)methyl]piperidin-4-yl]phenyl]methyl]-4-methylsulfanylbenzamide
CID 23108917
N-[(4-fluorophenyl)methyl]-4-[(4-phenylpiperazin-1-yl)methyl]benzamide
CID 42858918
N-[[3-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]phenyl]methyl]-2-fluorobenzamide
CID 23108490
N-[[3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]phenyl]methyl]benzamide
CID 23108907
2-(2,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]acetamide
CID 27256771
N-[(2,4-dimethoxyphenyl)methyl]-1-(4-fluorobenzoyl)-2,3-dihydroindole-4-carboxamide
CID 53160054
N-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-4-fluorobenzamide;hydrochloride
CID 139726511
N-[1-[(2,4-dimethoxyphenyl)methyl]piperidin-4-yl]-4-fluoro-N-phenylbenzamide
CID 46054236

Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]phenyl]methyl]-4-fluorobenzamide?
The IUPAC name of N-[[3-[4-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]phenyl]methyl]-4-fluorobenzamide (CID 23108705) is N-[[3-[4-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]phenyl]methyl]-4-fluorobenzamide.
What is the SMILES notation for N-[[3-[4-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]phenyl]methyl]-4-fluorobenzamide?
The canonical SMILES for N-[[3-[4-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]phenyl]methyl]-4-fluorobenzamide is COc1ccc(CN2CCN(c3cccc(CNC(=O)c4ccc(F)cc4)c3)CC2)c(OC)c1.
What is the InChIKey of N-[[3-[4-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]phenyl]methyl]-4-fluorobenzamide?
The InChIKey is ROHTZKHSOWRSOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O3/c1-33-25-11-8-22(26(17-25)34-2)19-30-12-14-31(15-13-30)24-5-3-4-20(16-24)18-29-27(32)21-6-9-23(28)10-7-21/h3-11,16-17H,12-15,18-19H2,1-2H3,(H,29,32).
What are the key properties of N-[[3-[4-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]phenyl]methyl]-4-fluorobenzamide?
N-[[3-[4-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]phenyl]methyl]-4-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-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]phenyl]methyl]-4-fluorobenzamide is sourced from PubChem (CID 23108705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).