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

C27H29F2N3O3 — CID 53339108

IUPACpropan-2-yl 2-[4-[[4-[(2,6-difluorophenoxy)methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCC(C)OC(=O)c1cccnc1N1CCN(Cc2ccc(COc3c(F)cccc3F)cc2)CC1
InChIInChI=1S/C27H29F2N3O3/c1-19(2)35-27(33)22-5-4-12-30-26(22)32-15-13-31(14-16-32)17-20-8-10-21(11-9-20)18-34-25-23(28)6-3-7-24(25)29/h3-12,19H,13-18H2,1-2H3
InChIKeyLSYSISINDWQMKX-UHFFFAOYSA-N
MW481.54 g/mol
LogP4.83
Rot. Bonds8

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

propan-2-yl 2-[4-[[4-[(2,6-difluorophenoxy)methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 53339108) has the molecular formula C27H29F2N3O3 and a molecular weight of 481.54 g/mol. Its IUPAC name is propan-2-yl 2-[4-[[4-[(2,6-difluorophenoxy)methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[4-[[4-[(2,6-difluorophenoxy)methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
PubChem CID53339108
Molecular FormulaC27H29F2N3O3
Molecular Weight481.54 g/mol
Exact Mass481.22
IUPAC Namepropan-2-yl 2-[4-[[4-[(2,6-difluorophenoxy)methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCC(C)OC(=O)c1cccnc1N1CCN(Cc2ccc(COc3c(F)cccc3F)cc2)CC1
InChIInChI=1S/C27H29F2N3O3/c1-19(2)35-27(33)22-5-4-12-30-26(22)32-15-13-31(14-16-32)17-20-8-10-21(11-9-20)18-34-25-23(28)6-3-7-24(25)29/h3-12,19H,13-18H2,1-2H3
InChIKeyLSYSISINDWQMKX-UHFFFAOYSA-N
XLogP4.83
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.54
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze propan-2-yl 2-[4-[[4-[(2,6-difluorophenoxy)methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

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-[(4-aminophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate
CID 67324124
propan-2-yl 2-[4-[[4-[(4-methoxyphenyl)methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
CID 159232746
propan-2-yl 2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate
CID 67322959
propan-2-yl 2-[4-[[4-[[ethyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
CID 67324010
propan-2-yl 2-[4-[[4-[(3,5-dimethoxyphenyl)methoxy]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
CID 67322731
propan-2-yl 2-[4-[(4-phenylsulfanylphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate;hydrochloride
CID 67322452
propan-2-yl 2-[4-[[3-(2-fluoroanilino)phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
CID 67322466
propan-2-yl 2-[4-[[3-[(4-methoxycarbonylphenyl)methoxy]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
CID 67322599
propan-2-yl 2-[4-[[4-[(3,4-dimethoxyphenyl)methoxy]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
CID 67322918
propan-2-yl 2-[4-(2,6-difluorobenzoyl)piperazin-1-yl]pyridine-3-carboxylate
CID 133470036
propan-2-yl 2-[4-[[3-[(4-cyanophenoxy)methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
CID 67323388

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-[[4-[(2,6-difluorophenoxy)methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of propan-2-yl 2-[4-[[4-[(2,6-difluorophenoxy)methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate (CID 53339108) is propan-2-yl 2-[4-[[4-[(2,6-difluorophenoxy)methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-[4-[[4-[(2,6-difluorophenoxy)methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for propan-2-yl 2-[4-[[4-[(2,6-difluorophenoxy)methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate is CC(C)OC(=O)c1cccnc1N1CCN(Cc2ccc(COc3c(F)cccc3F)cc2)CC1.
What is the InChIKey of propan-2-yl 2-[4-[[4-[(2,6-difluorophenoxy)methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is LSYSISINDWQMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N3O3/c1-19(2)35-27(33)22-5-4-12-30-26(22)32-15-13-31(14-16-32)17-20-8-10-21(11-9-20)18-34-25-23(28)6-3-7-24(25)29/h3-12,19H,13-18H2,1-2H3.
What are the key properties of propan-2-yl 2-[4-[[4-[(2,6-difluorophenoxy)methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate?
propan-2-yl 2-[4-[[4-[(2,6-difluorophenoxy)methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 481.54 g/mol, XLogP of 4.83, 8 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-[(2,6-difluorophenoxy)methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 53339108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).