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

C30H36ClFN4O2 — CID 89350812

IUPACmethyl 2-[2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]propanoate
SMILESCCN(Cc1ccc(CN2CCN(c3ncccc3C(C)C(=O)OC)CC2)cc1)Cc1c(F)cccc1Cl
InChIInChI=1S/C30H36ClFN4O2/c1-4-34(21-26-27(31)8-5-9-28(26)32)19-23-10-12-24(13-11-23)20-35-15-17-36(18-16-35)29-25(7-6-14-33-29)22(2)30(37)38-3/h5-14,22H,4,15-21H2,1-3H3
InChIKeyJTUHQLIJAPFLQU-UHFFFAOYSA-N
MW539.10 g/mol
LogP5.49
Rot. Bonds10

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

methyl 2-[2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]propanoate (PubChem CID 89350812) has the molecular formula C30H36ClFN4O2 and a molecular weight of 539.10 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]propanoate.

Molecular Properties

Compound Namemethyl 2-[2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]propanoate
PubChem CID89350812
Molecular FormulaC30H36ClFN4O2
Molecular Weight539.10 g/mol
Exact Mass538.25
IUPAC Namemethyl 2-[2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]propanoate
SMILESCCN(Cc1ccc(CN2CCN(c3ncccc3C(C)C(=O)OC)CC2)cc1)Cc1c(F)cccc1Cl
InChIInChI=1S/C30H36ClFN4O2/c1-4-34(21-26-27(31)8-5-9-28(26)32)19-23-10-12-24(13-11-23)20-35-15-17-36(18-16-35)29-25(7-6-14-33-29)22(2)30(37)38-3/h5-14,22H,4,15-21H2,1-3H3
InChIKeyJTUHQLIJAPFLQU-UHFFFAOYSA-N
XLogP5.49
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.10
LogP ≤ 55.49
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]propanoate with MolForge

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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
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
(2-{4-[(4-{[[(2-Chloro-6-fluorophenyl)methyl](ethyl)amino]methyl}phenyl)methyl]-1-piperazinyl}-3-pyridinyl)methyl acetate
CID 67323454
2-[4-[[4-[[3-(2-Chloro-6-fluorophenyl)propyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-4-propan-2-ylpyridine-3-carboxylic acid
CID 67323807
(2-{4-[(4-{[[(2-Chloro-6-fluorophenyl)methyl](ethyl)amino]methyl}phenyl)methyl]-1-piperazinyl}-3-pyridinyl)methyl 2-methylpropanoate
CID 67324185
(2-{4-[(4-{[[(2-Chloro-6-fluorophenyl)methyl](ethyl)amino]methyl}phenyl)methyl]-1-piperazinyl}-3-pyridinyl)methyl cyclopropanecarboxylate
CID 68304183

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]propanoate?
The IUPAC name of methyl 2-[2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]propanoate (CID 89350812) is methyl 2-[2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]propanoate.
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]propanoate?
The canonical SMILES for methyl 2-[2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]propanoate is CCN(Cc1ccc(CN2CCN(c3ncccc3C(C)C(=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]propanoate?
The InChIKey is JTUHQLIJAPFLQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClFN4O2/c1-4-34(21-26-27(31)8-5-9-28(26)32)19-23-10-12-24(13-11-23)20-35-15-17-36(18-16-35)29-25(7-6-14-33-29)22(2)30(37)38-3/h5-14,22H,4,15-21H2,1-3H3.
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]propanoate?
methyl 2-[2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]propanoate has a molecular weight of 539.10 g/mol, XLogP of 5.49, 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]propanoate is sourced from PubChem (CID 89350812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).