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

C26H29FN4O2 — CID 67322466

IUPACpropan-2-yl 2-[4-[[3-(2-fluoroanilino)phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCC(C)OC(=O)c1cccnc1N1CCN(Cc2cccc(Nc3ccccc3F)c2)CC1
InChIInChI=1S/C26H29FN4O2/c1-19(2)33-26(32)22-9-6-12-28-25(22)31-15-13-30(14-16-31)18-20-7-5-8-21(17-20)29-24-11-4-3-10-23(24)27/h3-12,17,19,29H,13-16,18H2,1-2H3
InChIKeyLCBAALLFIBVBMZ-UHFFFAOYSA-N
MW448.54 g/mol
LogP4.85
Rot. Bonds7

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

propan-2-yl 2-[4-[[3-(2-fluoroanilino)phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 67322466) has the molecular formula C26H29FN4O2 and a molecular weight of 448.54 g/mol. Its IUPAC name is propan-2-yl 2-[4-[[3-(2-fluoroanilino)phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[4-[[3-(2-fluoroanilino)phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
PubChem CID67322466
Molecular FormulaC26H29FN4O2
Molecular Weight448.54 g/mol
Exact Mass448.23
IUPAC Namepropan-2-yl 2-[4-[[3-(2-fluoroanilino)phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCC(C)OC(=O)c1cccnc1N1CCN(Cc2cccc(Nc3ccccc3F)c2)CC1
InChIInChI=1S/C26H29FN4O2/c1-19(2)33-26(32)22-9-6-12-28-25(22)31-15-13-30(14-16-31)18-20-7-5-8-21(17-20)29-24-11-4-3-10-23(24)27/h3-12,17,19,29H,13-16,18H2,1-2H3
InChIKeyLCBAALLFIBVBMZ-UHFFFAOYSA-N
XLogP4.85
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 54.85
H-Bond Donors ≤ 51
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-[[3-[(4-methoxycarbonylphenyl)methoxy]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
CID 67322599
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-[(4-methoxyphenyl)methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
CID 159232746
propan-2-yl 2-[4-[[3-[(4-cyanophenoxy)methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
CID 67323388
propan-2-yl 2-[4-[[3-[(2,6-difluorocyclohexa-1,5-dien-1-yl)methoxy]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
CID 123197876
propan-2-yl 2-[4-[(4-phenylsulfanylphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate;hydrochloride
CID 67322452
propan-2-yl 2-[4-[[3-[[3-(dimethylamino)phenyl]methoxy]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
CID 67324163
propan-2-yl 2-[4-[(2-bromophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate
CID 53340242
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-[[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-[[3-(2-fluoroanilino)phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of propan-2-yl 2-[4-[[3-(2-fluoroanilino)phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate (CID 67322466) is propan-2-yl 2-[4-[[3-(2-fluoroanilino)phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-[4-[[3-(2-fluoroanilino)phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for propan-2-yl 2-[4-[[3-(2-fluoroanilino)phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate is CC(C)OC(=O)c1cccnc1N1CCN(Cc2cccc(Nc3ccccc3F)c2)CC1.
What is the InChIKey of propan-2-yl 2-[4-[[3-(2-fluoroanilino)phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is LCBAALLFIBVBMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O2/c1-19(2)33-26(32)22-9-6-12-28-25(22)31-15-13-30(14-16-31)18-20-7-5-8-21(17-20)29-24-11-4-3-10-23(24)27/h3-12,17,19,29H,13-16,18H2,1-2H3.
What are the key properties of propan-2-yl 2-[4-[[3-(2-fluoroanilino)phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate?
propan-2-yl 2-[4-[[3-(2-fluoroanilino)phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 448.54 g/mol, XLogP of 4.85, 7 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-[[3-(2-fluoroanilino)phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 67322466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).