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

C32H40ClFN4O2 — CID 67323318

IUPACpropan-2-yl 2-[4-[[4-[[3-(2-chloro-6-fluorophenyl)propyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCCN(CCCc1c(F)cccc1Cl)Cc1ccc(CN2CCN(c3ncccc3C(=O)OC(C)C)CC2)cc1
InChIInChI=1S/C32H40ClFN4O2/c1-4-36(17-7-9-27-29(33)10-5-11-30(27)34)22-25-12-14-26(15-13-25)23-37-18-20-38(21-19-37)31-28(8-6-16-35-31)32(39)40-24(2)3/h5-6,8,10-16,24H,4,7,9,17-23H2,1-3H3
InChIKeyZNRGYWVDAFBFCW-UHFFFAOYSA-N
MW567.15 g/mol
LogP6.22
Rot. Bonds12

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

propan-2-yl 2-[4-[[4-[[3-(2-chloro-6-fluorophenyl)propyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 67323318) has the molecular formula C32H40ClFN4O2 and a molecular weight of 567.15 g/mol. Its IUPAC name is propan-2-yl 2-[4-[[4-[[3-(2-chloro-6-fluorophenyl)propyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[4-[[4-[[3-(2-chloro-6-fluorophenyl)propyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
PubChem CID67323318
Molecular FormulaC32H40ClFN4O2
Molecular Weight567.15 g/mol
Exact Mass566.28
IUPAC Namepropan-2-yl 2-[4-[[4-[[3-(2-chloro-6-fluorophenyl)propyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCCN(CCCc1c(F)cccc1Cl)Cc1ccc(CN2CCN(c3ncccc3C(=O)OC(C)C)CC2)cc1
InChIInChI=1S/C32H40ClFN4O2/c1-4-36(17-7-9-27-29(33)10-5-11-30(27)34)22-25-12-14-26(15-13-25)23-37-18-20-38(21-19-37)31-28(8-6-16-35-31)32(39)40-24(2)3/h5-6,8,10-16,24H,4,7,9,17-23H2,1-3H3
InChIKeyZNRGYWVDAFBFCW-UHFFFAOYSA-N
XLogP6.22
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.15
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze propan-2-yl 2-[4-[[4-[[3-(2-chloro-6-fluorophenyl)propyl-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-[[3-(2-chloro-6-fluorophenyl)propyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of propan-2-yl 2-[4-[[4-[[3-(2-chloro-6-fluorophenyl)propyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate (CID 67323318) is propan-2-yl 2-[4-[[4-[[3-(2-chloro-6-fluorophenyl)propyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-[4-[[4-[[3-(2-chloro-6-fluorophenyl)propyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for propan-2-yl 2-[4-[[4-[[3-(2-chloro-6-fluorophenyl)propyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate is CCN(CCCc1c(F)cccc1Cl)Cc1ccc(CN2CCN(c3ncccc3C(=O)OC(C)C)CC2)cc1.
What is the InChIKey of propan-2-yl 2-[4-[[4-[[3-(2-chloro-6-fluorophenyl)propyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is ZNRGYWVDAFBFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40ClFN4O2/c1-4-36(17-7-9-27-29(33)10-5-11-30(27)34)22-25-12-14-26(15-13-25)23-37-18-20-38(21-19-37)31-28(8-6-16-35-31)32(39)40-24(2)3/h5-6,8,10-16,24H,4,7,9,17-23H2,1-3H3.
What are the key properties of propan-2-yl 2-[4-[[4-[[3-(2-chloro-6-fluorophenyl)propyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate?
propan-2-yl 2-[4-[[4-[[3-(2-chloro-6-fluorophenyl)propyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 567.15 g/mol, XLogP of 6.22, 12 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-[[3-(2-chloro-6-fluorophenyl)propyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 67323318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).