tert-butyl (2S,5S)-4-[bis(4-fluorophenyl)methyl]-5-formyl-2-methylpiperazine-1-carboxylate

C24H28F2N2O3 — CID 170445631

IUPACtert-butyl (2S,5S)-4-[bis(4-fluorophenyl)methyl]-5-formyl-2-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C(c2ccc(F)cc2)c2ccc(F)cc2)[C@H](C=O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C24H28F2N2O3/c1-16-13-28(21(15-29)14-27(16)23(30)31-24(2,3)4)22(17-5-9-19(25)10-6-17)18-7-11-20(26)12-8-18/h5-12,15-16,21-22H,13-14H2,1-4H3/t16-,21-/m0/s1
InChIKeyABXJQVCLIFJPJA-KKSFZXQISA-N
MW430.50 g/mol
LogP4.56
Rot. Bonds4

About tert-butyl (2S,5S)-4-[bis(4-fluorophenyl)methyl]-5-formyl-2-methylpiperazine-1-carboxylate

tert-butyl (2S,5S)-4-[bis(4-fluorophenyl)methyl]-5-formyl-2-methylpiperazine-1-carboxylate (PubChem CID 170445631) has the molecular formula C24H28F2N2O3 and a molecular weight of 430.50 g/mol. Its IUPAC name is tert-butyl (2S,5S)-4-[bis(4-fluorophenyl)methyl]-5-formyl-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5S)-4-[bis(4-fluorophenyl)methyl]-5-formyl-2-methylpiperazine-1-carboxylate
PubChem CID170445631
Molecular FormulaC24H28F2N2O3
Molecular Weight430.50 g/mol
Exact Mass430.21
IUPAC Nametert-butyl (2S,5S)-4-[bis(4-fluorophenyl)methyl]-5-formyl-2-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C(c2ccc(F)cc2)c2ccc(F)cc2)[C@H](C=O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C24H28F2N2O3/c1-16-13-28(21(15-29)14-27(16)23(30)31-24(2,3)4)22(17-5-9-19(25)10-6-17)18-7-11-20(26)12-8-18/h5-12,15-16,21-22H,13-14H2,1-4H3/t16-,21-/m0/s1
InChIKeyABXJQVCLIFJPJA-KKSFZXQISA-N
XLogP4.56
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-[(2R,5S)-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-(4-fluorophenyl)propanoic acid
CID 146466489
tert-butyl (2S,5S)-4-[bis(4-chlorophenyl)methyl]-2,5-dimethylpiperazine-1-carboxylate
CID 175933152
tert-butyl (2S,5S)-4-[(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carboxylate
CID 175933156
tert-butyl (2S,5R)-4-[(4-fluorophenyl)-[5-fluoro-6-(trifluoromethyl)-2-pyridinyl]methyl]-2,5-dimethylpiperazine-1-carboxylate
CID 170445617
tert-butyl (2S,5S)-4-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carboxylate
CID 175933144
tert-butyl 4-[bis(4-fluorophenyl)methyl]-3-ethylpiperazine-1-carboxylate
CID 175111260
tert-butyl (2R,5R)-4-benzyl-5-formyl-2-methylpiperazine-1-carboxylate
CID 86724020
tert-butyl (2S,5R)-4-[3-ethoxy-2,2-difluoro-1-(4-fluorophenyl)-3-pentoxypropyl]-2,5-dimethylpiperazine-1-carboxylate
CID 159251794
tert-butyl (2S,5R)-2,5-dimethyl-4-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]piperazine-1-carboxylate
CID 170445601
tert-butyl (2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidine-1-carboxylate
CID 58332758
ditert-butyl 2-[(R)-(4-fluorophenyl)-hydroxymethyl]piperazine-1,4-dicarboxylate
CID 90100009
tert-butyl (2S,5R)-4-[(4-chloro-3-fluorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazine-1-carboxylate
CID 170445595

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5S)-4-[bis(4-fluorophenyl)methyl]-5-formyl-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S,5S)-4-[bis(4-fluorophenyl)methyl]-5-formyl-2-methylpiperazine-1-carboxylate (CID 170445631) is tert-butyl (2S,5S)-4-[bis(4-fluorophenyl)methyl]-5-formyl-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,5S)-4-[bis(4-fluorophenyl)methyl]-5-formyl-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,5S)-4-[bis(4-fluorophenyl)methyl]-5-formyl-2-methylpiperazine-1-carboxylate is C[C@H]1CN(C(c2ccc(F)cc2)c2ccc(F)cc2)[C@H](C=O)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,5S)-4-[bis(4-fluorophenyl)methyl]-5-formyl-2-methylpiperazine-1-carboxylate?
The InChIKey is ABXJQVCLIFJPJA-KKSFZXQISA-N. The full InChI is InChI=1S/C24H28F2N2O3/c1-16-13-28(21(15-29)14-27(16)23(30)31-24(2,3)4)22(17-5-9-19(25)10-6-17)18-7-11-20(26)12-8-18/h5-12,15-16,21-22H,13-14H2,1-4H3/t16-,21-/m0/s1.
What are the key properties of tert-butyl (2S,5S)-4-[bis(4-fluorophenyl)methyl]-5-formyl-2-methylpiperazine-1-carboxylate?
tert-butyl (2S,5S)-4-[bis(4-fluorophenyl)methyl]-5-formyl-2-methylpiperazine-1-carboxylate has a molecular weight of 430.50 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5S)-4-[bis(4-fluorophenyl)methyl]-5-formyl-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 170445631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).