propan-2-yl 2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate

C30H36ClFN4O2 — CID 53340009

IUPACpropan-2-yl 2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCCN(Cc1ccc(CN2CCN(c3ncccc3C(=O)OC(C)C)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)30(37)38-22(2)3/h5-14,22H,4,15-21H2,1-3H3
InChIKeyLUYRXEBAUOSYEL-UHFFFAOYSA-N
MW539.10 g/mol
LogP5.78
Rot. Bonds10

About propan-2-yl 2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate

propan-2-yl 2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 53340009) has the molecular formula C30H36ClFN4O2 and a molecular weight of 539.10 g/mol. Its IUPAC name is propan-2-yl 2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
PubChem CID53340009
Molecular FormulaC30H36ClFN4O2
Molecular Weight539.10 g/mol
Exact Mass538.25
IUPAC Namepropan-2-yl 2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCCN(Cc1ccc(CN2CCN(c3ncccc3C(=O)OC(C)C)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)30(37)38-22(2)3/h5-14,22H,4,15-21H2,1-3H3
InChIKeyLUYRXEBAUOSYEL-UHFFFAOYSA-N
XLogP5.78
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 ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of propan-2-yl 2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate (CID 53340009) is propan-2-yl 2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for propan-2-yl 2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate is CCN(Cc1ccc(CN2CCN(c3ncccc3C(=O)OC(C)C)CC2)cc1)Cc1c(F)cccc1Cl.
What is the InChIKey of propan-2-yl 2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is LUYRXEBAUOSYEL-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)30(37)38-22(2)3/h5-14,22H,4,15-21H2,1-3H3.
What are the key properties of propan-2-yl 2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate?
propan-2-yl 2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 539.10 g/mol, XLogP of 5.78, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 53340009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).