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

C20H21ClFN3O3 — CID 133469899

IUPACpropan-2-yl 2-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]pyridine-3-carboxylate
SMILESCC(C)OC(=O)c1cccnc1N1CCN(C(=O)c2ccc(Cl)cc2F)CC1
InChIInChI=1S/C20H21ClFN3O3/c1-13(2)28-20(27)16-4-3-7-23-18(16)24-8-10-25(11-9-24)19(26)15-6-5-14(21)12-17(15)22/h3-7,12-13H,8-11H2,1-2H3
InChIKeyAMSKJBPTKLQZQD-UHFFFAOYSA-N
MW405.86 g/mol
LogP3.40
Rot. Bonds4

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

propan-2-yl 2-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 133469899) has the molecular formula C20H21ClFN3O3 and a molecular weight of 405.86 g/mol. Its IUPAC name is propan-2-yl 2-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]pyridine-3-carboxylate
PubChem CID133469899
Molecular FormulaC20H21ClFN3O3
Molecular Weight405.86 g/mol
Exact Mass405.13
IUPAC Namepropan-2-yl 2-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]pyridine-3-carboxylate
SMILESCC(C)OC(=O)c1cccnc1N1CCN(C(=O)c2ccc(Cl)cc2F)CC1
InChIInChI=1S/C20H21ClFN3O3/c1-13(2)28-20(27)16-4-3-7-23-18(16)24-8-10-25(11-9-24)19(26)15-6-5-14(21)12-17(15)22/h3-7,12-13H,8-11H2,1-2H3
InChIKeyAMSKJBPTKLQZQD-UHFFFAOYSA-N
XLogP3.40
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.86
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze propan-2-yl 2-[4-(4-chloro-2-fluorobenzoyl)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

Related Compounds

propan-2-yl 2-[4-(2,6-difluorobenzoyl)piperazin-1-yl]pyridine-3-carboxylate
CID 133470036
ethyl 2-[4-(2,4-difluorobenzoyl)piperazin-1-yl]pyridine-3-carboxylate
CID 133469859
propan-2-yl 2-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 133471016
(4-chloro-2-fluorophenyl)-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]methanone
CID 87006636
2-[4-(2-fluorobenzoyl)piperazin-1-yl]pyridine-3-carboxylic acid
CID 110397164
2-[4-(2,5-dichlorobenzoyl)piperazin-1-yl]pyridine-3-carboxamide
CID 47087134
propan-2-yl 2-[4-[[4-[(2,6-difluorophenoxy)methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
CID 53339108
(4-chloro-2-fluorophenyl)-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 8967500
propan-2-yl 2-[4-[(4-aminophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate
CID 67324124
propan-2-yl 2-[4-[[4-[(2-chloro-6-fluorophenyl)methoxymethyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
CID 67322084
ethyl 2-[4-(2,6-difluorobenzoyl)piperazin-1-yl]pyridine-3-carboxylate
CID 133470034
propan-2-yl 2-[4-[[4-[[ethyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
CID 67324010

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of propan-2-yl 2-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]pyridine-3-carboxylate (CID 133469899) is propan-2-yl 2-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for propan-2-yl 2-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]pyridine-3-carboxylate is CC(C)OC(=O)c1cccnc1N1CCN(C(=O)c2ccc(Cl)cc2F)CC1.
What is the InChIKey of propan-2-yl 2-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is AMSKJBPTKLQZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFN3O3/c1-13(2)28-20(27)16-4-3-7-23-18(16)24-8-10-25(11-9-24)19(26)15-6-5-14(21)12-17(15)22/h3-7,12-13H,8-11H2,1-2H3.
What are the key properties of propan-2-yl 2-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]pyridine-3-carboxylate?
propan-2-yl 2-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 405.86 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 133469899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).