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

C28H30ClFN4O3 — CID 67322285

IUPACpropan-2-yl 2-[4-[[4-[[(2-chloro-6-fluorobenzoyl)amino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCC(C)OC(=O)c1cccnc1N1CCN(Cc2ccc(CNC(=O)c3c(F)cccc3Cl)cc2)CC1
InChIInChI=1S/C28H30ClFN4O3/c1-19(2)37-28(36)22-5-4-12-31-26(22)34-15-13-33(14-16-34)18-21-10-8-20(9-11-21)17-32-27(35)25-23(29)6-3-7-24(25)30/h3-12,19H,13-18H2,1-2H3,(H,32,35)
InChIKeyPZXSNZDWFQXUKI-UHFFFAOYSA-N
MW525.02 g/mol
LogP4.69
Rot. Bonds8

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

propan-2-yl 2-[4-[[4-[[(2-chloro-6-fluorobenzoyl)amino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 67322285) has the molecular formula C28H30ClFN4O3 and a molecular weight of 525.02 g/mol. Its IUPAC name is propan-2-yl 2-[4-[[4-[[(2-chloro-6-fluorobenzoyl)amino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[4-[[4-[[(2-chloro-6-fluorobenzoyl)amino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
PubChem CID67322285
Molecular FormulaC28H30ClFN4O3
Molecular Weight525.02 g/mol
Exact Mass524.20
IUPAC Namepropan-2-yl 2-[4-[[4-[[(2-chloro-6-fluorobenzoyl)amino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCC(C)OC(=O)c1cccnc1N1CCN(Cc2ccc(CNC(=O)c3c(F)cccc3Cl)cc2)CC1
InChIInChI=1S/C28H30ClFN4O3/c1-19(2)37-28(36)22-5-4-12-31-26(22)34-15-13-33(14-16-34)18-21-10-8-20(9-11-21)17-32-27(35)25-23(29)6-3-7-24(25)30/h3-12,19H,13-18H2,1-2H3,(H,32,35)
InChIKeyPZXSNZDWFQXUKI-UHFFFAOYSA-N
XLogP4.69
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.02
LogP ≤ 54.69
H-Bond Donors ≤ 51
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-fluorobenzoyl)amino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of propan-2-yl 2-[4-[[4-[[(2-chloro-6-fluorobenzoyl)amino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate (CID 67322285) is propan-2-yl 2-[4-[[4-[[(2-chloro-6-fluorobenzoyl)amino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-[4-[[4-[[(2-chloro-6-fluorobenzoyl)amino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for propan-2-yl 2-[4-[[4-[[(2-chloro-6-fluorobenzoyl)amino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate is CC(C)OC(=O)c1cccnc1N1CCN(Cc2ccc(CNC(=O)c3c(F)cccc3Cl)cc2)CC1.
What is the InChIKey of propan-2-yl 2-[4-[[4-[[(2-chloro-6-fluorobenzoyl)amino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is PZXSNZDWFQXUKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClFN4O3/c1-19(2)37-28(36)22-5-4-12-31-26(22)34-15-13-33(14-16-34)18-21-10-8-20(9-11-21)17-32-27(35)25-23(29)6-3-7-24(25)30/h3-12,19H,13-18H2,1-2H3,(H,32,35).
What are the key properties of propan-2-yl 2-[4-[[4-[[(2-chloro-6-fluorobenzoyl)amino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate?
propan-2-yl 2-[4-[[4-[[(2-chloro-6-fluorobenzoyl)amino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 525.02 g/mol, XLogP of 4.69, 8 rotatable bonds, 1 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-fluorobenzoyl)amino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 67322285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).