tert-butyl 4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)-2-[(Z)-prop-1-enyl]phenyl]piperazine-1-carboxylate

C28H32F6N2O3 — CID 86647188

IUPACtert-butyl 4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)-2-[(Z)-prop-1-enyl]phenyl]piperazine-1-carboxylate
SMILESC/C=C\c1cc(C(OCc2ccccc2)(C(F)(F)F)C(F)(F)F)ccc1N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C28H32F6N2O3/c1-5-9-21-18-22(12-13-23(21)35-14-16-36(17-15-35)24(37)39-25(2,3)4)26(27(29,30)31,28(32,33)34)38-19-20-10-7-6-8-11-20/h5-13,18H,14-17,19H2,1-4H3/b9-5-
InChIKeyVHFQBNYONHVRDN-UITAMQMPSA-N
MW558.56 g/mol
LogP7.31
Rot. Bonds6

About tert-butyl 4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)-2-[(Z)-prop-1-enyl]phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)-2-[(Z)-prop-1-enyl]phenyl]piperazine-1-carboxylate (PubChem CID 86647188) has the molecular formula C28H32F6N2O3 and a molecular weight of 558.56 g/mol. Its IUPAC name is tert-butyl 4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)-2-[(Z)-prop-1-enyl]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)-2-[(Z)-prop-1-enyl]phenyl]piperazine-1-carboxylate
PubChem CID86647188
Molecular FormulaC28H32F6N2O3
Molecular Weight558.56 g/mol
Exact Mass558.23
IUPAC Nametert-butyl 4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)-2-[(Z)-prop-1-enyl]phenyl]piperazine-1-carboxylate
SMILESC/C=C\c1cc(C(OCc2ccccc2)(C(F)(F)F)C(F)(F)F)ccc1N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C28H32F6N2O3/c1-5-9-21-18-22(12-13-23(21)35-14-16-36(17-15-35)24(37)39-25(2,3)4)26(27(29,30)31,28(32,33)34)38-19-20-10-7-6-8-11-20/h5-13,18H,14-17,19H2,1-4H3/b9-5-
InChIKeyVHFQBNYONHVRDN-UITAMQMPSA-N
XLogP7.31
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.56
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-1-[4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)-2-prop-1-enylphenyl]piperazin-1-yl]ethanone
CID 86647193
1-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-prop-1-enylphenyl]-4-(2-phenylmethoxyethyl)piperazine
CID 91287933
2-[4-(2,3-dihydro-1-benzofuran-6-yl)-4-methylimidazolidin-1-yl]-1-[4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)-2-prop-1-enylphenyl]piperazin-1-yl]ethanone
CID 172998891
1-[4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)-2-[(Z)-prop-1-enyl]phenyl]piperazin-1-yl]-2-[4-methyl-4-(5-propan-2-yloxy-2-pyridinyl)imidazolidin-3-id-1-yl]ethanone
CID 154486201
tert-butyl (2S,5R)-4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)-2-iodophenyl]-2,5-dimethylpiperazine-1-carboxylate
CID 87066639
tert-butyl 4-[4-(2-phenylethylamino)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 167174425
tert-butyl 4-[2-phenylsulfanyl-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 141465612
tert-butyl 4-[2-chloro-4-(4-oxo-4-phenylmethoxybutyl)phenyl]piperazine-1-carboxylate
CID 159203012
4-[4-(methoxymethyl)-2-prop-1-enylphenyl]piperazine-1-carboxylic acid
CID 66606490
4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-(2,2,2-trifluoroethyl)benzoic acid
CID 174530999
benzyl 4-[2-fluoro-4-[(3S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]piperazine-1-carboxylate
CID 135346846
tert-butyl 4-[2-bromo-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 59564696

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)-2-[(Z)-prop-1-enyl]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)-2-[(Z)-prop-1-enyl]phenyl]piperazine-1-carboxylate (CID 86647188) is tert-butyl 4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)-2-[(Z)-prop-1-enyl]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)-2-[(Z)-prop-1-enyl]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)-2-[(Z)-prop-1-enyl]phenyl]piperazine-1-carboxylate is C/C=C\c1cc(C(OCc2ccccc2)(C(F)(F)F)C(F)(F)F)ccc1N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)-2-[(Z)-prop-1-enyl]phenyl]piperazine-1-carboxylate?
The InChIKey is VHFQBNYONHVRDN-UITAMQMPSA-N. The full InChI is InChI=1S/C28H32F6N2O3/c1-5-9-21-18-22(12-13-23(21)35-14-16-36(17-15-35)24(37)39-25(2,3)4)26(27(29,30)31,28(32,33)34)38-19-20-10-7-6-8-11-20/h5-13,18H,14-17,19H2,1-4H3/b9-5-.
What are the key properties of tert-butyl 4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)-2-[(Z)-prop-1-enyl]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)-2-[(Z)-prop-1-enyl]phenyl]piperazine-1-carboxylate has a molecular weight of 558.56 g/mol, XLogP of 7.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)-2-[(Z)-prop-1-enyl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 86647188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).