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

C31H38ClFN4O2 — CID 67323053

IUPACpropan-2-yl 2-[4-[[4-[[2-(2-chloro-6-fluorophenyl)ethyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCCN(CCc1c(F)cccc1Cl)Cc1ccc(CN2CCN(c3ncccc3C(=O)OC(C)C)CC2)cc1
InChIInChI=1S/C31H38ClFN4O2/c1-4-35(16-14-26-28(32)8-5-9-29(26)33)21-24-10-12-25(13-11-24)22-36-17-19-37(20-18-36)30-27(7-6-15-34-30)31(38)39-23(2)3/h5-13,15,23H,4,14,16-22H2,1-3H3
InChIKeyVMXVHBJCDVEUEB-UHFFFAOYSA-N
MW553.12 g/mol
LogP5.83
Rot. Bonds11

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

propan-2-yl 2-[4-[[4-[[2-(2-chloro-6-fluorophenyl)ethyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 67323053) has the molecular formula C31H38ClFN4O2 and a molecular weight of 553.12 g/mol. Its IUPAC name is propan-2-yl 2-[4-[[4-[[2-(2-chloro-6-fluorophenyl)ethyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[4-[[4-[[2-(2-chloro-6-fluorophenyl)ethyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
PubChem CID67323053
Molecular FormulaC31H38ClFN4O2
Molecular Weight553.12 g/mol
Exact Mass552.27
IUPAC Namepropan-2-yl 2-[4-[[4-[[2-(2-chloro-6-fluorophenyl)ethyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCCN(CCc1c(F)cccc1Cl)Cc1ccc(CN2CCN(c3ncccc3C(=O)OC(C)C)CC2)cc1
InChIInChI=1S/C31H38ClFN4O2/c1-4-35(16-14-26-28(32)8-5-9-29(26)33)21-24-10-12-25(13-11-24)22-36-17-19-37(20-18-36)30-27(7-6-15-34-30)31(38)39-23(2)3/h5-13,15,23H,4,14,16-22H2,1-3H3
InChIKeyVMXVHBJCDVEUEB-UHFFFAOYSA-N
XLogP5.83
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 ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-[[4-[[2-(2-chloro-6-fluorophenyl)ethyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of propan-2-yl 2-[4-[[4-[[2-(2-chloro-6-fluorophenyl)ethyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate (CID 67323053) is propan-2-yl 2-[4-[[4-[[2-(2-chloro-6-fluorophenyl)ethyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-[4-[[4-[[2-(2-chloro-6-fluorophenyl)ethyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for propan-2-yl 2-[4-[[4-[[2-(2-chloro-6-fluorophenyl)ethyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate is CCN(CCc1c(F)cccc1Cl)Cc1ccc(CN2CCN(c3ncccc3C(=O)OC(C)C)CC2)cc1.
What is the InChIKey of propan-2-yl 2-[4-[[4-[[2-(2-chloro-6-fluorophenyl)ethyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is VMXVHBJCDVEUEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38ClFN4O2/c1-4-35(16-14-26-28(32)8-5-9-29(26)33)21-24-10-12-25(13-11-24)22-36-17-19-37(20-18-36)30-27(7-6-15-34-30)31(38)39-23(2)3/h5-13,15,23H,4,14,16-22H2,1-3H3.
What are the key properties of propan-2-yl 2-[4-[[4-[[2-(2-chloro-6-fluorophenyl)ethyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate?
propan-2-yl 2-[4-[[4-[[2-(2-chloro-6-fluorophenyl)ethyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 553.12 g/mol, XLogP of 5.83, 11 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-(2-chloro-6-fluorophenyl)ethyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 67323053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).