benzyl (2R,5R)-4-[bis(4-fluorophenyl)methyl]-2-(hydroxymethyl)-5-methylpiperazine-1-carboxylate

C27H28F2N2O3 — CID 170679512

IUPACbenzyl (2R,5R)-4-[bis(4-fluorophenyl)methyl]-2-(hydroxymethyl)-5-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OCc2ccccc2)[C@@H](CO)CN1C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C27H28F2N2O3/c1-19-15-31(27(33)34-18-20-5-3-2-4-6-20)25(17-32)16-30(19)26(21-7-11-23(28)12-8-21)22-9-13-24(29)14-10-22/h2-14,19,25-26,32H,15-18H2,1H3/t19-,25-/m1/s1
InChIKeyXBJONZNFKFFDAQ-KBMIEXCESA-N
MW466.53 g/mol
LogP4.76
Rot. Bonds6

About benzyl (2R,5R)-4-[bis(4-fluorophenyl)methyl]-2-(hydroxymethyl)-5-methylpiperazine-1-carboxylate

benzyl (2R,5R)-4-[bis(4-fluorophenyl)methyl]-2-(hydroxymethyl)-5-methylpiperazine-1-carboxylate (PubChem CID 170679512) has the molecular formula C27H28F2N2O3 and a molecular weight of 466.53 g/mol. Its IUPAC name is benzyl (2R,5R)-4-[bis(4-fluorophenyl)methyl]-2-(hydroxymethyl)-5-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,5R)-4-[bis(4-fluorophenyl)methyl]-2-(hydroxymethyl)-5-methylpiperazine-1-carboxylate
PubChem CID170679512
Molecular FormulaC27H28F2N2O3
Molecular Weight466.53 g/mol
Exact Mass466.21
IUPAC Namebenzyl (2R,5R)-4-[bis(4-fluorophenyl)methyl]-2-(hydroxymethyl)-5-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OCc2ccccc2)[C@@H](CO)CN1C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C27H28F2N2O3/c1-19-15-31(27(33)34-18-20-5-3-2-4-6-20)25(17-32)16-30(19)26(21-7-11-23(28)12-8-21)22-9-13-24(29)14-10-22/h2-14,19,25-26,32H,15-18H2,1H3/t19-,25-/m1/s1
InChIKeyXBJONZNFKFFDAQ-KBMIEXCESA-N
XLogP4.76
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,5R)-4-[1-(4-fluorophenyl)-2-oxo-2-(2-phenylmethoxycarbonylhydrazinyl)ethyl]-2,5-dimethylpiperazine-1-carboxylic acid
CID 146466588
benzyl (2S,4R)-4-amino-2-(hydroxymethyl)pyrrolidine-1-carboxylate;hydrochloride
CID 45072633
benzyl (2S,4R,5S)-5-amino-4-hydroxy-2-(hydroxymethyl)piperidine-1-carboxylate
CID 10516863
benzyl (2S,4S)-2-(hydroxymethyl)-4-(methoxymethyl)pyrrolidine-1-carboxylate
CID 58778890
1-O-benzyl 3-O-methyl (3R,6S)-6-(hydroxymethyl)piperidine-1,3-dicarboxylate
CID 71225946
benzyl (2R,5R)-2-(difluoromethyl)-4,5-dimethylpiperazine-1-carboxylate
CID 158802302
benzyl (1S,4S,5S,6S)-5-fluoro-6-methyl-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 134934618
benzyl (2S)-2-(chloromethyl)aziridine-1-carboxylate
CID 176637455
benzyl (2S,5R)-2-(aminomethyl)-5-methylpiperidine-1-carboxylate
CID 125117276
benzyl (2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 167742193
benzyl (2R,3S)-3-amino-2-methylazetidine-1-carboxylate
CID 170915415
(2S,4R,5R)-2,5-dimethyl-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid
CID 178194460

Frequently Asked Questions

What is the IUPAC name of benzyl (2R,5R)-4-[bis(4-fluorophenyl)methyl]-2-(hydroxymethyl)-5-methylpiperazine-1-carboxylate?
The IUPAC name of benzyl (2R,5R)-4-[bis(4-fluorophenyl)methyl]-2-(hydroxymethyl)-5-methylpiperazine-1-carboxylate (CID 170679512) is benzyl (2R,5R)-4-[bis(4-fluorophenyl)methyl]-2-(hydroxymethyl)-5-methylpiperazine-1-carboxylate.
What is the SMILES notation for benzyl (2R,5R)-4-[bis(4-fluorophenyl)methyl]-2-(hydroxymethyl)-5-methylpiperazine-1-carboxylate?
The canonical SMILES for benzyl (2R,5R)-4-[bis(4-fluorophenyl)methyl]-2-(hydroxymethyl)-5-methylpiperazine-1-carboxylate is C[C@@H]1CN(C(=O)OCc2ccccc2)[C@@H](CO)CN1C(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of benzyl (2R,5R)-4-[bis(4-fluorophenyl)methyl]-2-(hydroxymethyl)-5-methylpiperazine-1-carboxylate?
The InChIKey is XBJONZNFKFFDAQ-KBMIEXCESA-N. The full InChI is InChI=1S/C27H28F2N2O3/c1-19-15-31(27(33)34-18-20-5-3-2-4-6-20)25(17-32)16-30(19)26(21-7-11-23(28)12-8-21)22-9-13-24(29)14-10-22/h2-14,19,25-26,32H,15-18H2,1H3/t19-,25-/m1/s1.
What are the key properties of benzyl (2R,5R)-4-[bis(4-fluorophenyl)methyl]-2-(hydroxymethyl)-5-methylpiperazine-1-carboxylate?
benzyl (2R,5R)-4-[bis(4-fluorophenyl)methyl]-2-(hydroxymethyl)-5-methylpiperazine-1-carboxylate has a molecular weight of 466.53 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,5R)-4-[bis(4-fluorophenyl)methyl]-2-(hydroxymethyl)-5-methylpiperazine-1-carboxylate is sourced from PubChem (CID 170679512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).