1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(4-fluorophenyl)methyl]piperazine-1-carboxylate

C21H18F8N2O2 — CID 71656314

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(4-fluorophenyl)methyl]piperazine-1-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C21H18F8N2O2/c22-15-5-1-13(2-6-15)17(14-3-7-16(23)8-4-14)30-9-11-31(12-10-30)19(32)33-18(20(24,25)26)21(27,28)29/h1-8,17-18H,9-12H2
InChIKeyVTPZVKWOWQYGPX-UHFFFAOYSA-N
MW482.37 g/mol
LogP5.30
Rot. Bonds4

About 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(4-fluorophenyl)methyl]piperazine-1-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(4-fluorophenyl)methyl]piperazine-1-carboxylate (PubChem CID 71656314) has the molecular formula C21H18F8N2O2 and a molecular weight of 482.37 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(4-fluorophenyl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(4-fluorophenyl)methyl]piperazine-1-carboxylate
PubChem CID71656314
Molecular FormulaC21H18F8N2O2
Molecular Weight482.37 g/mol
Exact Mass482.12
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(4-fluorophenyl)methyl]piperazine-1-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C21H18F8N2O2/c22-15-5-1-13(2-6-15)17(14-3-7-16(23)8-4-14)30-9-11-31(12-10-30)19(32)33-18(20(24,25)26)21(27,28)29/h1-8,17-18H,9-12H2
InChIKeyVTPZVKWOWQYGPX-UHFFFAOYSA-N
XLogP5.30
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.37
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(4-fluorophenyl)methyl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2S,4S,6R)-2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-ethylpiperidine-1-carboxylate
CID 57963505
JW651, >=98% (Hplc)
CID 71656315
Ethyl 4-(2-fluorobenzyl)-1-piperazinecarboxylate
CID 782970
Ethyl 4-(2,6-difluorobenzyl)-1-piperazinecarboxylate
CID 2055478
Ethyl-[2-(2-fluoro-phenyl)-2-(4-methyl-piperazin-1-yl)-ethyl]-carbamic acid methyl ester
CID 44404542
ethyl N-[4-[2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]cyclohexyl]carbamate
CID 70683581
5-(4-Benzhydryl-piperazin-1-ylmethyl)-3-cyclopentyl-oxazolidin-2-one
CID 74538762
5-(4-Benzhydryl-piperazin-1-ylmethyl)-3-isopropyl-oxazolidin-2-one
CID 76072440
3-Allyl-5-(4-benzhydryl-piperazin-1-ylmethyl)-oxazolidin-2-one
CID 76072441
5-(4-Benzhydryl-piperazin-1-ylmethyl)-3-cyclopropyl-oxazolidin-2-one
CID 76072443
5-(4-Benzhydryl-piperazin-1-ylmethyl)-3-cyclobutyl-oxazolidin-2-one
CID 76072471
US10030020, Example 152
CID 132114588

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(4-fluorophenyl)methyl]piperazine-1-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(4-fluorophenyl)methyl]piperazine-1-carboxylate (CID 71656314) is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(4-fluorophenyl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(4-fluorophenyl)methyl]piperazine-1-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(4-fluorophenyl)methyl]piperazine-1-carboxylate is O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(4-fluorophenyl)methyl]piperazine-1-carboxylate?
The InChIKey is VTPZVKWOWQYGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F8N2O2/c22-15-5-1-13(2-6-15)17(14-3-7-16(23)8-4-14)30-9-11-31(12-10-30)19(32)33-18(20(24,25)26)21(27,28)29/h1-8,17-18H,9-12H2.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(4-fluorophenyl)methyl]piperazine-1-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(4-fluorophenyl)methyl]piperazine-1-carboxylate has a molecular weight of 482.37 g/mol, XLogP of 5.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(4-fluorophenyl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 71656314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).