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

C30H36ClFN4O2 — CID 67322876

IUPAC[2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]methyl propanoate
SMILESCCC(=O)OCc1cccnc1N1CCN(Cc2ccc(CN(CC)Cc3c(F)cccc3Cl)cc2)CC1
InChIInChI=1S/C30H36ClFN4O2/c1-3-29(37)38-22-25-7-6-14-33-30(25)36-17-15-35(16-18-36)20-24-12-10-23(11-13-24)19-34(4-2)21-26-27(31)8-5-9-28(26)32/h5-14H,3-4,15-22H2,1-2H3
InChIKeyAHRXJJXZIXUTNB-UHFFFAOYSA-N
MW539.10 g/mol
LogP5.67
Rot. Bonds11

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

[2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]methyl propanoate (PubChem CID 67322876) has the molecular formula C30H36ClFN4O2 and a molecular weight of 539.10 g/mol. Its IUPAC name is [2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]methyl propanoate.

Molecular Properties

Compound Name[2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]methyl propanoate
PubChem CID67322876
Molecular FormulaC30H36ClFN4O2
Molecular Weight539.10 g/mol
Exact Mass538.25
IUPAC Name[2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]methyl propanoate
SMILESCCC(=O)OCc1cccnc1N1CCN(Cc2ccc(CN(CC)Cc3c(F)cccc3Cl)cc2)CC1
InChIInChI=1S/C30H36ClFN4O2/c1-3-29(37)38-22-25-7-6-14-33-30(25)36-17-15-35(16-18-36)20-24-12-10-23(11-13-24)19-34(4-2)21-26-27(31)8-5-9-28(26)32/h5-14H,3-4,15-22H2,1-2H3
InChIKeyAHRXJJXZIXUTNB-UHFFFAOYSA-N
XLogP5.67
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.10
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

M75Luq6daw
CID 67322917
Piperazine, 1-(4-(alpha-(p-chlorophenyl)benzyloxy)butyl)-4-(2-pyridyl)-, oxalate
CID 91031
1-Methylethyl 2-{4-[(4-{[[(2-chloro-6-fluorophenyl)methyl](ethyl)amino]methyl}phenyl) methyl]-1-piperazinyl}-3-pyridinecarboxylate
CID 53340009
1-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]ethyl acetate
CID 59427549
(2S)-4-[3-chloro-5-(ethoxymethyl)-2-pyridinyl]-1-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-2-ethylpiperazine
CID 59427566
[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl N-(4-fluorophenyl)carbamate
CID 59427641
methyl 6-[(2R,5S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-2,5-dimethylpiperazin-1-yl]pyridine-3-carboxylate
CID 59427675
ethyl 5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyridine-3-carboximidate
CID 59427753
1-Methylethyl 2-{4-[(4-{[[(2-chloro-6-fluorophenyl)carbonyl](ethyl)amino]methyl}phenyl)methyl]-1-piperazinyl}-3-pyridinecarboxylate
CID 67322077
1-Methylethyl2-(4-{[4-({[(2-chloro-6-fluorophenyl)methyl]oxy}methyl)phenyl]methyl}-1-piperazinyl)-3-pyridinecarboxylate
CID 67322084
1-Methylethyl 2-(4-{[4-({[(2-chloro-6-fluorophenyl)methyl]amino}methyl)phenyl]methyl}-1-piperazinyl)-3-pyridinecarboxylate
CID 67322212
1-Methylethyl2-(4-{[4-({[(2-chloro-6-fluorophenyl)carbonyl]amino}methyl)phenyl]methyl}-1-piperazinyl)-3-pyridinecarboxylate
CID 67322285

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 propanoate?
The IUPAC name of [2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]methyl propanoate (CID 67322876) is [2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]methyl propanoate.
What is the SMILES notation for [2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]methyl propanoate?
The canonical SMILES for [2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]methyl propanoate is CCC(=O)OCc1cccnc1N1CCN(Cc2ccc(CN(CC)Cc3c(F)cccc3Cl)cc2)CC1.
What is the InChIKey of [2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]methyl propanoate?
The InChIKey is AHRXJJXZIXUTNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClFN4O2/c1-3-29(37)38-22-25-7-6-14-33-30(25)36-17-15-35(16-18-36)20-24-12-10-23(11-13-24)19-34(4-2)21-26-27(31)8-5-9-28(26)32/h5-14H,3-4,15-22H2,1-2H3.
What are the key properties of [2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]methyl propanoate?
[2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]methyl propanoate has a molecular weight of 539.10 g/mol, XLogP of 5.67, 11 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 propanoate is sourced from PubChem (CID 67322876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).