[1-(4-fluorophenyl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl] benzoate

C25H26F2N4O2 — CID 15729922

IUPAC[1-(4-fluorophenyl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl] benzoate
SMILESO=C(OC(CCCN1CCN(c2ncc(F)cn2)CC1)c1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C25H26F2N4O2/c26-21-10-8-19(9-11-21)23(33-24(32)20-5-2-1-3-6-20)7-4-12-30-13-15-31(16-14-30)25-28-17-22(27)18-29-25/h1-3,5-6,8-11,17-18,23H,4,7,12-16H2
InChIKeyMRYSLFOELZNLKR-UHFFFAOYSA-N
MW452.51 g/mol
LogP4.26
Rot. Bonds8

About [1-(4-fluorophenyl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl] benzoate

[1-(4-fluorophenyl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl] benzoate (PubChem CID 15729922) has the molecular formula C25H26F2N4O2 and a molecular weight of 452.51 g/mol. Its IUPAC name is [1-(4-fluorophenyl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl] benzoate.

Molecular Properties

Compound Name[1-(4-fluorophenyl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl] benzoate
PubChem CID15729922
Molecular FormulaC25H26F2N4O2
Molecular Weight452.51 g/mol
Exact Mass452.20
IUPAC Name[1-(4-fluorophenyl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl] benzoate
SMILESO=C(OC(CCCN1CCN(c2ncc(F)cn2)CC1)c1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C25H26F2N4O2/c26-21-10-8-19(9-11-21)23(33-24(32)20-5-2-1-3-6-20)7-4-12-30-13-15-31(16-14-30)25-28-17-22(27)18-29-25/h1-3,5-6,8-11,17-18,23H,4,7,12-16H2
InChIKeyMRYSLFOELZNLKR-UHFFFAOYSA-N
XLogP4.26
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carboxamide
CID 44583438
N-(5-(3-fluorophenyl)pyrimidin-2-yl)-3-oxo-3H-spiro[isobenzofuran-1,4''-piperidine]-1''-carboxamide
CID 9953800
N-[5-(4-fluorophenyl)pyrimidin-2-yl]-3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carboxamide
CID 44583462
3-oxo-N-[5-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl]spiro[2-benzofuran-1,4'-piperidine]-1'-carboxamide
CID 44583463
2-[4-[2-[Bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]pyrimidine
CID 137656684
2-(4-Fluoro-phenyl)-5-[4-(5-fluoro-pyrimidin-2-yl)-piperazin-1-yl]-pentanoic acid methyl ester
CID 15729914
Methyl 4-[4-amino-6-[4-[2-(dimethylamino)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]pyrimidin-5-yl]benzoate
CID 89442516
methyl 4-[(1R)-1-[4-[6-amino-5-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-2-(azetidin-1-yl)ethyl]benzoate
CID 89445398
Methyl 4-[1-[4-[6-amino-5-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-2-(azetidin-1-yl)ethyl]benzoate
CID 89445399
methyl 4-[(1S)-1-[4-[6-amino-5-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-2-(azetidin-1-yl)ethyl]benzoate
CID 89446656
2-{4-[2-(Benzhydryloxy)ethyl]-1-piperazinyl}pyrimidine
CID 23723194
US10308615, Example 46
CID 134539254

Frequently Asked Questions

What is the IUPAC name of [1-(4-fluorophenyl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl] benzoate?
The IUPAC name of [1-(4-fluorophenyl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl] benzoate (CID 15729922) is [1-(4-fluorophenyl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl] benzoate.
What is the SMILES notation for [1-(4-fluorophenyl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl] benzoate?
The canonical SMILES for [1-(4-fluorophenyl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl] benzoate is O=C(OC(CCCN1CCN(c2ncc(F)cn2)CC1)c1ccc(F)cc1)c1ccccc1.
What is the InChIKey of [1-(4-fluorophenyl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl] benzoate?
The InChIKey is MRYSLFOELZNLKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N4O2/c26-21-10-8-19(9-11-21)23(33-24(32)20-5-2-1-3-6-20)7-4-12-30-13-15-31(16-14-30)25-28-17-22(27)18-29-25/h1-3,5-6,8-11,17-18,23H,4,7,12-16H2.
What are the key properties of [1-(4-fluorophenyl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl] benzoate?
[1-(4-fluorophenyl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl] benzoate has a molecular weight of 452.51 g/mol, XLogP of 4.26, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluorophenyl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl] benzoate is sourced from PubChem (CID 15729922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).