[2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]methyl acetate

C29H34ClFN4O2 — CID 67323454

IUPAC[2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]methyl acetate
SMILESCCN(Cc1ccc(CN2CCN(c3ncccc3COC(C)=O)CC2)cc1)Cc1c(F)cccc1Cl
InChIInChI=1S/C29H34ClFN4O2/c1-3-33(20-26-27(30)7-4-8-28(26)31)18-23-9-11-24(12-10-23)19-34-14-16-35(17-15-34)29-25(6-5-13-32-29)21-37-22(2)36/h4-13H,3,14-21H2,1-2H3
InChIKeyMVGWTOFBNLSXOJ-UHFFFAOYSA-N
MW525.07 g/mol
LogP5.28
Rot. Bonds10

About [2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]methyl acetate

[2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]methyl acetate (PubChem CID 67323454) has the molecular formula C29H34ClFN4O2 and a molecular weight of 525.07 g/mol. Its IUPAC name is [2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]methyl acetate.

Molecular Properties

Compound Name[2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]methyl acetate
PubChem CID67323454
Molecular FormulaC29H34ClFN4O2
Molecular Weight525.07 g/mol
Exact Mass524.24
IUPAC Name[2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]methyl acetate
SMILESCCN(Cc1ccc(CN2CCN(c3ncccc3COC(C)=O)CC2)cc1)Cc1c(F)cccc1Cl
InChIInChI=1S/C29H34ClFN4O2/c1-3-33(20-26-27(30)7-4-8-28(26)31)18-23-9-11-24(12-10-23)19-34-14-16-35(17-15-34)29-25(6-5-13-32-29)21-37-22(2)36/h4-13H,3,14-21H2,1-2H3
InChIKeyMVGWTOFBNLSXOJ-UHFFFAOYSA-N
XLogP5.28
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.07
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]methyl acetate?
The IUPAC name of [2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]methyl acetate (CID 67323454) is [2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]methyl acetate.
What is the SMILES notation for [2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]methyl acetate?
The canonical SMILES for [2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]methyl acetate is CCN(Cc1ccc(CN2CCN(c3ncccc3COC(C)=O)CC2)cc1)Cc1c(F)cccc1Cl.
What is the InChIKey of [2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]methyl acetate?
The InChIKey is MVGWTOFBNLSXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClFN4O2/c1-3-33(20-26-27(30)7-4-8-28(26)31)18-23-9-11-24(12-10-23)19-34-14-16-35(17-15-34)29-25(6-5-13-32-29)21-37-22(2)36/h4-13H,3,14-21H2,1-2H3.
What are the key properties of [2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]methyl acetate?
[2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]methyl acetate has a molecular weight of 525.07 g/mol, XLogP of 5.28, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]methyl acetate is sourced from PubChem (CID 67323454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).