(3R)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-[(Z)-prop-1-enyl]phenyl]-3-methylpiperazine-1-carboxylic acid

C18H20F6N2O3 — CID 87544137

IUPAC(3R)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-[(Z)-prop-1-enyl]phenyl]-3-methylpiperazine-1-carboxylic acid
SMILESC/C=C\c1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1N1CCN(C(=O)O)C[C@H]1C
InChIInChI=1S/C18H20F6N2O3/c1-3-4-12-9-13(16(29,17(19,20)21)18(22,23)24)5-6-14(12)26-8-7-25(15(27)28)10-11(26)2/h3-6,9,11,29H,7-8,10H2,1-2H3,(H,27,28)/b4-3-/t11-/m1/s1
InChIKeyZQIYFLUDUABLFZ-DLRQAJBASA-N
MW426.36 g/mol
LogP4.22
Rot. Bonds3

About (3R)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-[(Z)-prop-1-enyl]phenyl]-3-methylpiperazine-1-carboxylic acid

(3R)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-[(Z)-prop-1-enyl]phenyl]-3-methylpiperazine-1-carboxylic acid (PubChem CID 87544137) has the molecular formula C18H20F6N2O3 and a molecular weight of 426.36 g/mol. Its IUPAC name is (3R)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-[(Z)-prop-1-enyl]phenyl]-3-methylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-[(Z)-prop-1-enyl]phenyl]-3-methylpiperazine-1-carboxylic acid
PubChem CID87544137
Molecular FormulaC18H20F6N2O3
Molecular Weight426.36 g/mol
Exact Mass426.14
IUPAC Name(3R)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-[(Z)-prop-1-enyl]phenyl]-3-methylpiperazine-1-carboxylic acid
SMILESC/C=C\c1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1N1CCN(C(=O)O)C[C@H]1C
InChIInChI=1S/C18H20F6N2O3/c1-3-4-12-9-13(16(29,17(19,20)21)18(22,23)24)5-6-14(12)26-8-7-25(15(27)28)10-11(26)2/h3-6,9,11,29H,7-8,10H2,1-2H3,(H,27,28)/b4-3-/t11-/m1/s1
InChIKeyZQIYFLUDUABLFZ-DLRQAJBASA-N
XLogP4.22
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.36
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

2-bromo-1-[(3R)-4-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-[(Z)-prop-1-enyl]phenyl]-3-methylpiperazin-1-yl]ethanone
CID 86647202
4-[(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-[(Z)-prop-1-enyl]benzoic acid
CID 66603591
2-[4-(4-tert-butylpiperazin-1-yl)-3-prop-1-enylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 123190965
2-[4-(1,4-diazepan-1-yl)-3-prop-1-enylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 87066848
5-(2,3-dihydro-1-benzofuran-6-yl)-3-[2-[(3S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)-2-prop-1-enylphenyl]-3-methylpiperazin-1-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione
CID 86647211
(5S)-5-(2,3-dihydro-1-benzofuran-5-yl)-3-[2-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-[(Z)-prop-1-enyl]phenyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione
CID 87543977
(5S)-5-(2,3-dihydro-1-benzofuran-5-yl)-3-[2-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-prop-1-enylphenyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione
CID 173103464
1-[(2R)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-prop-1-enylphenyl]-2,5-dimethylpiperazin-1-yl]-2-[(4S)-4-methyl-4-(3-propan-2-yloxyphenyl)imidazolidin-3-id-1-yl]ethanone
CID 154199812
2-[(5R)-5-(2,3-dihydro-1-benzofuran-5-yl)-5-methyl-4H-imidazol-3-yl]-1-[(2S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-prop-1-enylphenyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 154163535
3-tert-butyl-4-(4-fluoro-2-formylphenyl)piperazine-1-carboxylic acid
CID 174212084
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
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

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-[(Z)-prop-1-enyl]phenyl]-3-methylpiperazine-1-carboxylic acid?
The IUPAC name of (3R)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-[(Z)-prop-1-enyl]phenyl]-3-methylpiperazine-1-carboxylic acid (CID 87544137) is (3R)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-[(Z)-prop-1-enyl]phenyl]-3-methylpiperazine-1-carboxylic acid.
What is the SMILES notation for (3R)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-[(Z)-prop-1-enyl]phenyl]-3-methylpiperazine-1-carboxylic acid?
The canonical SMILES for (3R)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-[(Z)-prop-1-enyl]phenyl]-3-methylpiperazine-1-carboxylic acid is C/C=C\c1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1N1CCN(C(=O)O)C[C@H]1C.
What is the InChIKey of (3R)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-[(Z)-prop-1-enyl]phenyl]-3-methylpiperazine-1-carboxylic acid?
The InChIKey is ZQIYFLUDUABLFZ-DLRQAJBASA-N. The full InChI is InChI=1S/C18H20F6N2O3/c1-3-4-12-9-13(16(29,17(19,20)21)18(22,23)24)5-6-14(12)26-8-7-25(15(27)28)10-11(26)2/h3-6,9,11,29H,7-8,10H2,1-2H3,(H,27,28)/b4-3-/t11-/m1/s1.
What are the key properties of (3R)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-[(Z)-prop-1-enyl]phenyl]-3-methylpiperazine-1-carboxylic acid?
(3R)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-[(Z)-prop-1-enyl]phenyl]-3-methylpiperazine-1-carboxylic acid has a molecular weight of 426.36 g/mol, XLogP of 4.22, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-[(Z)-prop-1-enyl]phenyl]-3-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 87544137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).