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

C28H31ClFN3O3 — CID 67322084

IUPACpropan-2-yl 2-[4-[[4-[(2-chloro-6-fluorophenyl)methoxymethyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCC(C)OC(=O)c1cccnc1N1CCN(Cc2ccc(COCc3c(F)cccc3Cl)cc2)CC1
InChIInChI=1S/C28H31ClFN3O3/c1-20(2)36-28(34)23-5-4-12-31-27(23)33-15-13-32(14-16-33)17-21-8-10-22(11-9-21)18-35-19-24-25(29)6-3-7-26(24)30/h3-12,20H,13-19H2,1-2H3
InChIKeyFLYBJFCSGCSWBV-UHFFFAOYSA-N
MW512.03 g/mol
LogP5.48
Rot. Bonds9

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

propan-2-yl 2-[4-[[4-[(2-chloro-6-fluorophenyl)methoxymethyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 67322084) has the molecular formula C28H31ClFN3O3 and a molecular weight of 512.03 g/mol. Its IUPAC name is propan-2-yl 2-[4-[[4-[(2-chloro-6-fluorophenyl)methoxymethyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[4-[[4-[(2-chloro-6-fluorophenyl)methoxymethyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
PubChem CID67322084
Molecular FormulaC28H31ClFN3O3
Molecular Weight512.03 g/mol
Exact Mass511.20
IUPAC Namepropan-2-yl 2-[4-[[4-[(2-chloro-6-fluorophenyl)methoxymethyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCC(C)OC(=O)c1cccnc1N1CCN(Cc2ccc(COCc3c(F)cccc3Cl)cc2)CC1
InChIInChI=1S/C28H31ClFN3O3/c1-20(2)36-28(34)23-5-4-12-31-27(23)33-15-13-32(14-16-33)17-21-8-10-22(11-9-21)18-35-19-24-25(29)6-3-7-26(24)30/h3-12,20H,13-19H2,1-2H3
InChIKeyFLYBJFCSGCSWBV-UHFFFAOYSA-N
XLogP5.48
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.03
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

propan-2-yl 2-[4-[[4-[(2,6-difluorophenoxy)methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
CID 53339108
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-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
[2-[4-[[4-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl] 2-methylpropanoate
CID 174676277
2-[4-[[4-[[(2-chloro-6-fluorophenyl)methylamino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 123577258
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-[[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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-[[4-[(2-chloro-6-fluorophenyl)methoxymethyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of propan-2-yl 2-[4-[[4-[(2-chloro-6-fluorophenyl)methoxymethyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate (CID 67322084) is propan-2-yl 2-[4-[[4-[(2-chloro-6-fluorophenyl)methoxymethyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-[4-[[4-[(2-chloro-6-fluorophenyl)methoxymethyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for propan-2-yl 2-[4-[[4-[(2-chloro-6-fluorophenyl)methoxymethyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate is CC(C)OC(=O)c1cccnc1N1CCN(Cc2ccc(COCc3c(F)cccc3Cl)cc2)CC1.
What is the InChIKey of propan-2-yl 2-[4-[[4-[(2-chloro-6-fluorophenyl)methoxymethyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is FLYBJFCSGCSWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClFN3O3/c1-20(2)36-28(34)23-5-4-12-31-27(23)33-15-13-32(14-16-33)17-21-8-10-22(11-9-21)18-35-19-24-25(29)6-3-7-26(24)30/h3-12,20H,13-19H2,1-2H3.
What are the key properties of propan-2-yl 2-[4-[[4-[(2-chloro-6-fluorophenyl)methoxymethyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate?
propan-2-yl 2-[4-[[4-[(2-chloro-6-fluorophenyl)methoxymethyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 512.03 g/mol, XLogP of 5.48, 9 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-chloro-6-fluorophenyl)methoxymethyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 67322084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).