[5,5-bis(4-fluorophenyl)-2-hydroxy-3-methylpentan-2-yl] piperazine-1-carboxylate

C23H28F2N2O3 — CID 153384474

IUPAC[5,5-bis(4-fluorophenyl)-2-hydroxy-3-methylpentan-2-yl] piperazine-1-carboxylate
SMILESCC(CC(c1ccc(F)cc1)c1ccc(F)cc1)C(C)(O)OC(=O)N1CCNCC1
InChIInChI=1S/C23H28F2N2O3/c1-16(23(2,29)30-22(28)27-13-11-26-12-14-27)15-21(17-3-7-19(24)8-4-17)18-5-9-20(25)10-6-18/h3-10,16,21,26,29H,11-15H2,1-2H3
InChIKeyLDHDEFYNBARHDL-UHFFFAOYSA-N
MW418.48 g/mol
LogP3.87
Rot. Bonds6

About [5,5-bis(4-fluorophenyl)-2-hydroxy-3-methylpentan-2-yl] piperazine-1-carboxylate

[5,5-bis(4-fluorophenyl)-2-hydroxy-3-methylpentan-2-yl] piperazine-1-carboxylate (PubChem CID 153384474) has the molecular formula C23H28F2N2O3 and a molecular weight of 418.48 g/mol. Its IUPAC name is [5,5-bis(4-fluorophenyl)-2-hydroxy-3-methylpentan-2-yl] piperazine-1-carboxylate.

Molecular Properties

Compound Name[5,5-bis(4-fluorophenyl)-2-hydroxy-3-methylpentan-2-yl] piperazine-1-carboxylate
PubChem CID153384474
Molecular FormulaC23H28F2N2O3
Molecular Weight418.48 g/mol
Exact Mass418.21
IUPAC Name[5,5-bis(4-fluorophenyl)-2-hydroxy-3-methylpentan-2-yl] piperazine-1-carboxylate
SMILESCC(CC(c1ccc(F)cc1)c1ccc(F)cc1)C(C)(O)OC(=O)N1CCNCC1
InChIInChI=1S/C23H28F2N2O3/c1-16(23(2,29)30-22(28)27-13-11-26-12-14-27)15-21(17-3-7-19(24)8-4-17)18-5-9-20(25)10-6-18/h3-10,16,21,26,29H,11-15H2,1-2H3
InChIKeyLDHDEFYNBARHDL-UHFFFAOYSA-N
XLogP3.87
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[1-(4-fluorophenyl)ethyl]piperazine-1-carboxylate
CID 150651701
2-methyl-2-(piperazine-1-carbonyloxy)propanoic acid
CID 155064657
tert-butyl 1,4,7,10-tetrazacyclododecane-1-carboxylate
CID 57428961
tert-butyl piperazine-1-carboxylate;methane
CID 174471990
tert-butyl 4-[(2S)-2-amino-2-(4-fluorophenyl)ethyl]piperidine-1-carboxylate
CID 124926592
tert-butyl 4-[(2R)-2-amino-2-(4-fluorophenyl)ethyl]piperidine-1-carboxylate
CID 124926593
3-[ethyl-[1-(4-fluorophenyl)ethyl]amino]-1-piperazin-1-ylpropan-1-one
CID 120981095
butane;tert-butyl piperazine-1-carboxylate
CID 170170212
tert-butyl piperazine-1-carboxylate;nitroxyl
CID 172741064
tert-butyl 4-[(3R)-3-(4-fluorophenyl)-3-hydroxypropyl]piperidine-1-carboxylate
CID 139510208
tert-butyl 4-[(R)-amino-(4-fluorophenyl)methyl]piperidine-1-carboxylate
CID 95503611
(4-hydroxy-2-methylbutan-2-yl) piperazine-1-carboxylate
CID 70917063

Frequently Asked Questions

What is the IUPAC name of [5,5-bis(4-fluorophenyl)-2-hydroxy-3-methylpentan-2-yl] piperazine-1-carboxylate?
The IUPAC name of [5,5-bis(4-fluorophenyl)-2-hydroxy-3-methylpentan-2-yl] piperazine-1-carboxylate (CID 153384474) is [5,5-bis(4-fluorophenyl)-2-hydroxy-3-methylpentan-2-yl] piperazine-1-carboxylate.
What is the SMILES notation for [5,5-bis(4-fluorophenyl)-2-hydroxy-3-methylpentan-2-yl] piperazine-1-carboxylate?
The canonical SMILES for [5,5-bis(4-fluorophenyl)-2-hydroxy-3-methylpentan-2-yl] piperazine-1-carboxylate is CC(CC(c1ccc(F)cc1)c1ccc(F)cc1)C(C)(O)OC(=O)N1CCNCC1.
What is the InChIKey of [5,5-bis(4-fluorophenyl)-2-hydroxy-3-methylpentan-2-yl] piperazine-1-carboxylate?
The InChIKey is LDHDEFYNBARHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F2N2O3/c1-16(23(2,29)30-22(28)27-13-11-26-12-14-27)15-21(17-3-7-19(24)8-4-17)18-5-9-20(25)10-6-18/h3-10,16,21,26,29H,11-15H2,1-2H3.
What are the key properties of [5,5-bis(4-fluorophenyl)-2-hydroxy-3-methylpentan-2-yl] piperazine-1-carboxylate?
[5,5-bis(4-fluorophenyl)-2-hydroxy-3-methylpentan-2-yl] piperazine-1-carboxylate has a molecular weight of 418.48 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5,5-bis(4-fluorophenyl)-2-hydroxy-3-methylpentan-2-yl] piperazine-1-carboxylate is sourced from PubChem (CID 153384474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).