tert-butyl (2S,5R)-4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)-2-iodophenyl]-2,5-dimethylpiperazine-1-carboxylate

C27H31F6IN2O3 — CID 87066639

IUPACtert-butyl (2S,5R)-4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)-2-iodophenyl]-2,5-dimethylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)[C@@H](C)CN1c1ccc(C(OCc2ccccc2)(C(F)(F)F)C(F)(F)F)cc1I
InChIInChI=1S/C27H31F6IN2O3/c1-17-15-36(23(37)39-24(3,4)5)18(2)14-35(17)22-12-11-20(13-21(22)34)25(26(28,29)30,27(31,32)33)38-16-19-9-7-6-8-10-19/h6-13,17-18H,14-16H2,1-5H3/t17-,18+/m1/s1
InChIKeyXUAFHNPKHKKFRI-MSOLQXFVSA-N
MW672.45 g/mol
LogP7.66
Rot. Bonds5

About tert-butyl (2S,5R)-4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)-2-iodophenyl]-2,5-dimethylpiperazine-1-carboxylate

tert-butyl (2S,5R)-4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)-2-iodophenyl]-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 87066639) has the molecular formula C27H31F6IN2O3 and a molecular weight of 672.45 g/mol. Its IUPAC name is tert-butyl (2S,5R)-4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)-2-iodophenyl]-2,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5R)-4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)-2-iodophenyl]-2,5-dimethylpiperazine-1-carboxylate
PubChem CID87066639
Molecular FormulaC27H31F6IN2O3
Molecular Weight672.45 g/mol
Exact Mass672.13
IUPAC Nametert-butyl (2S,5R)-4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)-2-iodophenyl]-2,5-dimethylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)[C@@H](C)CN1c1ccc(C(OCc2ccccc2)(C(F)(F)F)C(F)(F)F)cc1I
InChIInChI=1S/C27H31F6IN2O3/c1-17-15-36(23(37)39-24(3,4)5)18(2)14-35(17)22-12-11-20(13-21(22)34)25(26(28,29)30,27(31,32)33)38-16-19-9-7-6-8-10-19/h6-13,17-18H,14-16H2,1-5H3/t17-,18+/m1/s1
InChIKeyXUAFHNPKHKKFRI-MSOLQXFVSA-N
XLogP7.66
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.45
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
(5R)-5-furo[2,3-c]pyridin-5-yl-3-[2-[(2S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)-2-prop-1-enylphenyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione
CID 91259013
4-O-benzyl 1-O-tert-butyl (2S)-2-methyl-1,4-diazepane-1,4-dicarboxylate
CID 102341805
2-bromo-1-[(2S,5R)-4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)-2-[(Z)-prop-1-enyl]phenyl]-2,5-dimethylpiperazin-1-yl]ethanone;(5R)-5-furo[2,3-c]pyridin-5-yl-3-[2-[(2S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)-2-[(Z)-prop-1-enyl]phenyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione
CID 87071329
tert-butyl (2S)-4-benzyl-5-ethyl-2-methylpiperazine-1-carboxylate
CID 175596154
1-O-benzyl 4-O-tert-butyl (2S)-2-methyl-1,4-diazepane-1,4-dicarboxylate
CID 86686409
tert-butyl (2R,5R)-4-benzyl-5-formyl-2-methylpiperazine-1-carboxylate
CID 86724020
tert-butyl (2S)-4-[7-(3-fluorophenyl)-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 175580333
tert-butyl (2R)-4-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 176508059
tert-butyl (2S,5R)-4-(3-fluorophenyl)sulfonyl-2,5-dimethylpiperazine-1-carboxylate
CID 142382073
6-O-benzyl 2-O-tert-butyl (1S,5R)-9-methyl-2,6-diazabicyclo[3.2.2]nonane-2,6-dicarboxylate
CID 142494581
6-[(2R,5S)-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 131732217

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5R)-4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)-2-iodophenyl]-2,5-dimethylpiperazine-1-carboxylate?
The IUPAC name of 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) is tert-butyl (2S,5R)-4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)-2-iodophenyl]-2,5-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,5R)-4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)-2-iodophenyl]-2,5-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,5R)-4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)-2-iodophenyl]-2,5-dimethylpiperazine-1-carboxylate is C[C@@H]1CN(C(=O)OC(C)(C)C)[C@@H](C)CN1c1ccc(C(OCc2ccccc2)(C(F)(F)F)C(F)(F)F)cc1I.
What is the InChIKey of tert-butyl (2S,5R)-4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)-2-iodophenyl]-2,5-dimethylpiperazine-1-carboxylate?
The InChIKey is XUAFHNPKHKKFRI-MSOLQXFVSA-N. The full InChI is InChI=1S/C27H31F6IN2O3/c1-17-15-36(23(37)39-24(3,4)5)18(2)14-35(17)22-12-11-20(13-21(22)34)25(26(28,29)30,27(31,32)33)38-16-19-9-7-6-8-10-19/h6-13,17-18H,14-16H2,1-5H3/t17-,18+/m1/s1.
What are the key properties of tert-butyl (2S,5R)-4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)-2-iodophenyl]-2,5-dimethylpiperazine-1-carboxylate?
tert-butyl (2S,5R)-4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)-2-iodophenyl]-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 672.45 g/mol, XLogP of 7.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5R)-4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)-2-iodophenyl]-2,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 87066639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).