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

C30H36ClFN4O2 — CID 67322721

IUPACpropan-2-yl 2-[4-[[3-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCCN(Cc1cccc(CN2CCN(c3ncccc3C(=O)OC(C)C)CC2)c1)Cc1c(F)cccc1Cl
InChIInChI=1S/C30H36ClFN4O2/c1-4-34(21-26-27(31)11-6-12-28(26)32)19-23-8-5-9-24(18-23)20-35-14-16-36(17-15-35)29-25(10-7-13-33-29)30(37)38-22(2)3/h5-13,18,22H,4,14-17,19-21H2,1-3H3
InChIKeyUEXDAEMHIWGCIZ-UHFFFAOYSA-N
MW539.10 g/mol
LogP5.78
Rot. Bonds10

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

propan-2-yl 2-[4-[[3-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 67322721) has the molecular formula C30H36ClFN4O2 and a molecular weight of 539.10 g/mol. Its IUPAC name is propan-2-yl 2-[4-[[3-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[4-[[3-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
PubChem CID67322721
Molecular FormulaC30H36ClFN4O2
Molecular Weight539.10 g/mol
Exact Mass538.25
IUPAC Namepropan-2-yl 2-[4-[[3-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCCN(Cc1cccc(CN2CCN(c3ncccc3C(=O)OC(C)C)CC2)c1)Cc1c(F)cccc1Cl
InChIInChI=1S/C30H36ClFN4O2/c1-4-34(21-26-27(31)11-6-12-28(26)32)19-23-8-5-9-24(18-23)20-35-14-16-36(17-15-35)29-25(10-7-13-33-29)30(37)38-22(2)3/h5-13,18,22H,4,14-17,19-21H2,1-3H3
InChIKeyUEXDAEMHIWGCIZ-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-[[3-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of propan-2-yl 2-[4-[[3-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate (CID 67322721) is propan-2-yl 2-[4-[[3-[[(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-[[3-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for propan-2-yl 2-[4-[[3-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate is CCN(Cc1cccc(CN2CCN(c3ncccc3C(=O)OC(C)C)CC2)c1)Cc1c(F)cccc1Cl.
What is the InChIKey of propan-2-yl 2-[4-[[3-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is UEXDAEMHIWGCIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClFN4O2/c1-4-34(21-26-27(31)11-6-12-28(26)32)19-23-8-5-9-24(18-23)20-35-14-16-36(17-15-35)29-25(10-7-13-33-29)30(37)38-22(2)3/h5-13,18,22H,4,14-17,19-21H2,1-3H3.
What are the key properties of propan-2-yl 2-[4-[[3-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate?
propan-2-yl 2-[4-[[3-[[(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-[[3-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 67322721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).