propan-2-yl 2-[4-(2,6-difluorobenzoyl)piperazin-1-yl]pyridine-3-carboxylate

C20H21F2N3O3 — CID 133470036

IUPACpropan-2-yl 2-[4-(2,6-difluorobenzoyl)piperazin-1-yl]pyridine-3-carboxylate
SMILESCC(C)OC(=O)c1cccnc1N1CCN(C(=O)c2c(F)cccc2F)CC1
InChIInChI=1S/C20H21F2N3O3/c1-13(2)28-20(27)14-5-4-8-23-18(14)24-9-11-25(12-10-24)19(26)17-15(21)6-3-7-16(17)22/h3-8,13H,9-12H2,1-2H3
InChIKeySTWXCUODAYUAJJ-UHFFFAOYSA-N
MW389.40 g/mol
LogP2.89
Rot. Bonds4

About propan-2-yl 2-[4-(2,6-difluorobenzoyl)piperazin-1-yl]pyridine-3-carboxylate

propan-2-yl 2-[4-(2,6-difluorobenzoyl)piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 133470036) has the molecular formula C20H21F2N3O3 and a molecular weight of 389.40 g/mol. Its IUPAC name is propan-2-yl 2-[4-(2,6-difluorobenzoyl)piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[4-(2,6-difluorobenzoyl)piperazin-1-yl]pyridine-3-carboxylate
PubChem CID133470036
Molecular FormulaC20H21F2N3O3
Molecular Weight389.40 g/mol
Exact Mass389.16
IUPAC Namepropan-2-yl 2-[4-(2,6-difluorobenzoyl)piperazin-1-yl]pyridine-3-carboxylate
SMILESCC(C)OC(=O)c1cccnc1N1CCN(C(=O)c2c(F)cccc2F)CC1
InChIInChI=1S/C20H21F2N3O3/c1-13(2)28-20(27)14-5-4-8-23-18(14)24-9-11-25(12-10-24)19(26)17-15(21)6-3-7-16(17)22/h3-8,13H,9-12H2,1-2H3
InChIKeySTWXCUODAYUAJJ-UHFFFAOYSA-N
XLogP2.89
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.40
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[4-(2,6-difluorobenzoyl)piperazin-1-yl]pyridine-3-carboxylate
CID 133470034
propan-2-yl 2-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]pyridine-3-carboxylate
CID 133469899
propan-2-yl 2-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 133471016
2-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]pyridine-3-carboxylic acid
CID 110397204
propan-2-yl 2-[4-[[4-[(2,6-difluorophenoxy)methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
CID 53339108
2-[4-(2-fluorobenzoyl)piperazin-1-yl]pyridine-3-carboxylic acid
CID 110397164
propan-2-yl 2-[4-[(2-bromophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate
CID 53340242
propan-2-yl 2-[4-[[4-[(2-chloro-6-fluorophenyl)methoxymethyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
CID 67322084
propan-2-yl 2-[4-[[3-(2-fluoroanilino)phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
CID 67322466
propan-2-yl 2-[4-[(4-aminophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate
CID 67324124
propan-2-yl 2-[4-[(4-fluorophenyl)carbamoyl]piperidin-1-yl]pyridine-3-carboxylate
CID 133469687
propan-2-yl 2-[4-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]pyridine-3-carboxylate
CID 133470363

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-(2,6-difluorobenzoyl)piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of propan-2-yl 2-[4-(2,6-difluorobenzoyl)piperazin-1-yl]pyridine-3-carboxylate (CID 133470036) is propan-2-yl 2-[4-(2,6-difluorobenzoyl)piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-[4-(2,6-difluorobenzoyl)piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for propan-2-yl 2-[4-(2,6-difluorobenzoyl)piperazin-1-yl]pyridine-3-carboxylate is CC(C)OC(=O)c1cccnc1N1CCN(C(=O)c2c(F)cccc2F)CC1.
What is the InChIKey of propan-2-yl 2-[4-(2,6-difluorobenzoyl)piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is STWXCUODAYUAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N3O3/c1-13(2)28-20(27)14-5-4-8-23-18(14)24-9-11-25(12-10-24)19(26)17-15(21)6-3-7-16(17)22/h3-8,13H,9-12H2,1-2H3.
What are the key properties of propan-2-yl 2-[4-(2,6-difluorobenzoyl)piperazin-1-yl]pyridine-3-carboxylate?
propan-2-yl 2-[4-(2,6-difluorobenzoyl)piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 389.40 g/mol, XLogP of 2.89, 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-(2,6-difluorobenzoyl)piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 133470036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).