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

C31H38ClFN4O2 — CID 67324185

IUPAC[2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]methyl 2-methylpropanoate
SMILESCCN(Cc1ccc(CN2CCN(c3ncccc3COC(=O)C(C)C)CC2)cc1)Cc1c(F)cccc1Cl
InChIInChI=1S/C31H38ClFN4O2/c1-4-35(21-27-28(32)8-5-9-29(27)33)19-24-10-12-25(13-11-24)20-36-15-17-37(18-16-36)30-26(7-6-14-34-30)22-39-31(38)23(2)3/h5-14,23H,4,15-22H2,1-3H3
InChIKeyVYEZNIHIRQKPBT-UHFFFAOYSA-N
MW553.12 g/mol
LogP5.92
Rot. Bonds11

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

[2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]methyl 2-methylpropanoate (PubChem CID 67324185) has the molecular formula C31H38ClFN4O2 and a molecular weight of 553.12 g/mol. Its IUPAC name is [2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]methyl 2-methylpropanoate.

Molecular Properties

Compound Name[2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]methyl 2-methylpropanoate
PubChem CID67324185
Molecular FormulaC31H38ClFN4O2
Molecular Weight553.12 g/mol
Exact Mass552.27
IUPAC Name[2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]methyl 2-methylpropanoate
SMILESCCN(Cc1ccc(CN2CCN(c3ncccc3COC(=O)C(C)C)CC2)cc1)Cc1c(F)cccc1Cl
InChIInChI=1S/C31H38ClFN4O2/c1-4-35(21-27-28(32)8-5-9-29(27)33)19-24-10-12-25(13-11-24)20-36-15-17-37(18-16-36)30-26(7-6-14-34-30)22-39-31(38)23(2)3/h5-14,23H,4,15-22H2,1-3H3
InChIKeyVYEZNIHIRQKPBT-UHFFFAOYSA-N
XLogP5.92
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.12
LogP ≤ 55.92
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 2-methylpropanoate?
The IUPAC name of [2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]methyl 2-methylpropanoate (CID 67324185) is [2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]methyl 2-methylpropanoate.
What is the SMILES notation for [2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]methyl 2-methylpropanoate?
The canonical SMILES for [2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]methyl 2-methylpropanoate is CCN(Cc1ccc(CN2CCN(c3ncccc3COC(=O)C(C)C)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 2-methylpropanoate?
The InChIKey is VYEZNIHIRQKPBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38ClFN4O2/c1-4-35(21-27-28(32)8-5-9-29(27)33)19-24-10-12-25(13-11-24)20-36-15-17-37(18-16-36)30-26(7-6-14-34-30)22-39-31(38)23(2)3/h5-14,23H,4,15-22H2,1-3H3.
What are the key properties of [2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]methyl 2-methylpropanoate?
[2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]methyl 2-methylpropanoate has a molecular weight of 553.12 g/mol, XLogP of 5.92, 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 2-methylpropanoate is sourced from PubChem (CID 67324185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).