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

C29H34ClFN4O2 — CID 89350776

IUPACmethyl 2-[2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]acetate
SMILESCCN(Cc1ccc(CN2CCN(c3ncccc3CC(=O)OC)CC2)cc1)Cc1c(F)cccc1Cl
InChIInChI=1S/C29H34ClFN4O2/c1-3-33(21-25-26(30)7-4-8-27(25)31)19-22-9-11-23(12-10-22)20-34-14-16-35(17-15-34)29-24(6-5-13-32-29)18-28(36)37-2/h4-13H,3,14-21H2,1-2H3
InChIKeyFSJWHFAHJSDHTQ-UHFFFAOYSA-N
MW525.07 g/mol
LogP4.93
Rot. Bonds10

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

methyl 2-[2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]acetate (PubChem CID 89350776) has the molecular formula C29H34ClFN4O2 and a molecular weight of 525.07 g/mol. Its IUPAC name is methyl 2-[2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]acetate
PubChem CID89350776
Molecular FormulaC29H34ClFN4O2
Molecular Weight525.07 g/mol
Exact Mass524.24
IUPAC Namemethyl 2-[2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]acetate
SMILESCCN(Cc1ccc(CN2CCN(c3ncccc3CC(=O)OC)CC2)cc1)Cc1c(F)cccc1Cl
InChIInChI=1S/C29H34ClFN4O2/c1-3-33(21-25-26(30)7-4-8-27(25)31)19-22-9-11-23(12-10-22)20-34-14-16-35(17-15-34)29-24(6-5-13-32-29)18-28(36)37-2/h4-13H,3,14-21H2,1-2H3
InChIKeyFSJWHFAHJSDHTQ-UHFFFAOYSA-N
XLogP4.93
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.07
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

Methyl 1-(4-chlorophenyl)-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]cyclopropane-1-carboxylate
CID 44420964
4-(2-Chlorobenzyl)-1-(3-fluoropyridin-2-yl)piperidine-4-carboxylic acid
CID 56879646
2-(2-Chloro-6-fluorophenyl)ethyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
CID 6733656
1-Methylethyl 2-{4-[(4-{[[(2-chloro-6-fluorophenyl)methyl](ethyl)amino]methyl}phenyl) methyl]-1-piperazinyl}-3-pyridinecarboxylate
CID 53340009
2-[5-chloro-6-[4-[1-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)-2H-pyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]acetic acid
CID 66838931
2-[5-chloro-6-[4-[3-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)-4H-pyrimidin-6-yl]piperazin-1-yl]-3-pyridinyl]acetic acid
CID 66838932
(2-{4-[(4-{[[(2-Chloro-6-fluorophenyl)methyl](ethyl)amino]methyl}phenyl)methyl]-1-piperazinyl}-3-pyridinyl)methyl 3,3-dimethylbutanoate
CID 67322674
(2-{4-[(4-{[[(2-Chloro-6-fluorophenyl)methyl](ethyl)amino]methyl}phenyl)methyl]-1-piperazinyl}-3-pyridinyl)methyl propanoate
CID 67322876
Propan-2-yl 2-[4-[[4-[[2-(2-chloro-6-fluorophenyl)ethyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
CID 67323053
1-Methylethyl2-{4-[(4-{[[3-(2-chloro-6-fluorophenyl)propyl](ethyl)amino]methyl}phenyl)methyl]-1-piperazinyl}-3-pyridinecarboxylate
CID 67323318
(2-{4-[(4-{[[(2-Chloro-6-fluorophenyl)methyl](ethyl)amino]methyl}phenyl)methyl]-1-piperazinyl}-3-pyridinyl)methyl acetate
CID 67323454
(2-{4-[(4-{[[(2-Chloro-6-fluorophenyl)methyl](ethyl)amino]methyl}phenyl)methyl]-1-piperazinyl}-3-pyridinyl)methanol
CID 67323910

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]acetate?
The IUPAC name of methyl 2-[2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]acetate (CID 89350776) is methyl 2-[2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]acetate.
What is the SMILES notation for methyl 2-[2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]acetate?
The canonical SMILES for methyl 2-[2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]acetate is CCN(Cc1ccc(CN2CCN(c3ncccc3CC(=O)OC)CC2)cc1)Cc1c(F)cccc1Cl.
What is the InChIKey of methyl 2-[2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]acetate?
The InChIKey is FSJWHFAHJSDHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClFN4O2/c1-3-33(21-25-26(30)7-4-8-27(25)31)19-22-9-11-23(12-10-22)20-34-14-16-35(17-15-34)29-24(6-5-13-32-29)18-28(36)37-2/h4-13H,3,14-21H2,1-2H3.
What are the key properties of methyl 2-[2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]acetate?
methyl 2-[2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]acetate has a molecular weight of 525.07 g/mol, XLogP of 4.93, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]acetate is sourced from PubChem (CID 89350776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).