4-[4-(2,3,4,5,6-pentafluorophenoxy)carbonyl-2-[(Z)-prop-1-enyl]phenyl]piperazine-1-carboxylic acid

C21H17F5N2O4 — CID 87066982

IUPAC4-[4-(2,3,4,5,6-pentafluorophenoxy)carbonyl-2-[(Z)-prop-1-enyl]phenyl]piperazine-1-carboxylic acid
SMILESC/C=C\c1cc(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)ccc1N1CCN(C(=O)O)CC1
InChIInChI=1S/C21H17F5N2O4/c1-2-3-11-10-12(4-5-13(11)27-6-8-28(9-7-27)21(30)31)20(29)32-19-17(25)15(23)14(22)16(24)18(19)26/h2-5,10H,6-9H2,1H3,(H,30,31)/b3-2-
InChIKeyQLJBQRUIHLIAAD-IHWYPQMZSA-N
MW456.37 g/mol
LogP4.43
Rot. Bonds4

About 4-[4-(2,3,4,5,6-pentafluorophenoxy)carbonyl-2-[(Z)-prop-1-enyl]phenyl]piperazine-1-carboxylic acid

4-[4-(2,3,4,5,6-pentafluorophenoxy)carbonyl-2-[(Z)-prop-1-enyl]phenyl]piperazine-1-carboxylic acid (PubChem CID 87066982) has the molecular formula C21H17F5N2O4 and a molecular weight of 456.37 g/mol. Its IUPAC name is 4-[4-(2,3,4,5,6-pentafluorophenoxy)carbonyl-2-[(Z)-prop-1-enyl]phenyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-(2,3,4,5,6-pentafluorophenoxy)carbonyl-2-[(Z)-prop-1-enyl]phenyl]piperazine-1-carboxylic acid
PubChem CID87066982
Molecular FormulaC21H17F5N2O4
Molecular Weight456.37 g/mol
Exact Mass456.11
IUPAC Name4-[4-(2,3,4,5,6-pentafluorophenoxy)carbonyl-2-[(Z)-prop-1-enyl]phenyl]piperazine-1-carboxylic acid
SMILESC/C=C\c1cc(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)ccc1N1CCN(C(=O)O)CC1
InChIInChI=1S/C21H17F5N2O4/c1-2-3-11-10-12(4-5-13(11)27-6-8-28(9-7-27)21(30)31)20(29)32-19-17(25)15(23)14(22)16(24)18(19)26/h2-5,10H,6-9H2,1H3,(H,30,31)/b3-2-
InChIKeyQLJBQRUIHLIAAD-IHWYPQMZSA-N
XLogP4.43
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.37
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

4-[4-(methoxymethyl)-2-prop-1-enylphenyl]piperazine-1-carboxylic acid
CID 66606490
4-[4-ethoxycarbonyl-2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid
CID 151465294
2-(4-acetylpiperazin-1-yl)-5-fluorobenzaldehyde
CID 43312919
[(E)-but-2-enyl] 3-fluoro-4-(4-methylpiperazin-1-yl)benzoate
CID 75440106
4-(4-fluoronaphthalen-1-yl)piperazine-1-carboxylic acid
CID 21073349
4-(2-fluoro-4-methylsulfinylphenyl)piperazine-1-carboxylic acid
CID 139465495
[3-(2,3,4,5,6-pentafluorophenoxy)carbonylphenyl]-diphenylsulfanium
CID 171721590
(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
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
4-[2-fluoro-4-[[(3R)-oxolan-3-yl]carbamoyl]phenyl]piperazine-1-carboxylic acid
CID 175819039
tert-butyl 4-(2-fluoro-5-methoxycarbonylphenyl)piperazine-1-carboxylate
CID 164879195
CID 172692488
CID 172692488

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,3,4,5,6-pentafluorophenoxy)carbonyl-2-[(Z)-prop-1-enyl]phenyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[4-(2,3,4,5,6-pentafluorophenoxy)carbonyl-2-[(Z)-prop-1-enyl]phenyl]piperazine-1-carboxylic acid (CID 87066982) is 4-[4-(2,3,4,5,6-pentafluorophenoxy)carbonyl-2-[(Z)-prop-1-enyl]phenyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[4-(2,3,4,5,6-pentafluorophenoxy)carbonyl-2-[(Z)-prop-1-enyl]phenyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[4-(2,3,4,5,6-pentafluorophenoxy)carbonyl-2-[(Z)-prop-1-enyl]phenyl]piperazine-1-carboxylic acid is C/C=C\c1cc(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)ccc1N1CCN(C(=O)O)CC1.
What is the InChIKey of 4-[4-(2,3,4,5,6-pentafluorophenoxy)carbonyl-2-[(Z)-prop-1-enyl]phenyl]piperazine-1-carboxylic acid?
The InChIKey is QLJBQRUIHLIAAD-IHWYPQMZSA-N. The full InChI is InChI=1S/C21H17F5N2O4/c1-2-3-11-10-12(4-5-13(11)27-6-8-28(9-7-27)21(30)31)20(29)32-19-17(25)15(23)14(22)16(24)18(19)26/h2-5,10H,6-9H2,1H3,(H,30,31)/b3-2-.
What are the key properties of 4-[4-(2,3,4,5,6-pentafluorophenoxy)carbonyl-2-[(Z)-prop-1-enyl]phenyl]piperazine-1-carboxylic acid?
4-[4-(2,3,4,5,6-pentafluorophenoxy)carbonyl-2-[(Z)-prop-1-enyl]phenyl]piperazine-1-carboxylic acid has a molecular weight of 456.37 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,3,4,5,6-pentafluorophenoxy)carbonyl-2-[(Z)-prop-1-enyl]phenyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 87066982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).