2-[2-hydroxy-5-[1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]prop-2-enylsulfonyl]phenyl]acetic acid

C21H22F3N3O5S — CID 174575923

IUPAC2-[2-hydroxy-5-[1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]prop-2-enylsulfonyl]phenyl]acetic acid
SMILESC=CC(N1CCN(c2ccc(C(F)(F)F)cn2)CC1)S(=O)(=O)c1ccc(O)c(CC(=O)O)c1
InChIInChI=1S/C21H22F3N3O5S/c1-2-19(33(31,32)16-4-5-17(28)14(11-16)12-20(29)30)27-9-7-26(8-10-27)18-6-3-15(13-25-18)21(22,23)24/h2-6,11,13,19,28H,1,7-10,12H2,(H,29,30)
InChIKeyYSGYNACCGCSVTI-UHFFFAOYSA-N
MW485.48 g/mol
LogP2.54
Rot. Bonds7

About 2-[2-hydroxy-5-[1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]prop-2-enylsulfonyl]phenyl]acetic acid

2-[2-hydroxy-5-[1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]prop-2-enylsulfonyl]phenyl]acetic acid (PubChem CID 174575923) has the molecular formula C21H22F3N3O5S and a molecular weight of 485.48 g/mol. Its IUPAC name is 2-[2-hydroxy-5-[1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]prop-2-enylsulfonyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-hydroxy-5-[1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]prop-2-enylsulfonyl]phenyl]acetic acid
PubChem CID174575923
Molecular FormulaC21H22F3N3O5S
Molecular Weight485.48 g/mol
Exact Mass485.12
IUPAC Name2-[2-hydroxy-5-[1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]prop-2-enylsulfonyl]phenyl]acetic acid
SMILESC=CC(N1CCN(c2ccc(C(F)(F)F)cn2)CC1)S(=O)(=O)c1ccc(O)c(CC(=O)O)c1
InChIInChI=1S/C21H22F3N3O5S/c1-2-19(33(31,32)16-4-5-17(28)14(11-16)12-20(29)30)27-9-7-26(8-10-27)18-6-3-15(13-25-18)21(22,23)24/h2-6,11,13,19,28H,1,7-10,12H2,(H,29,30)
InChIKeyYSGYNACCGCSVTI-UHFFFAOYSA-N
XLogP2.54
TPSA111.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.48
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-prop-2-enyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide
CID 51243330
2-[6-[1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-enylsulfonyl]indol-1-yl]acetic acid
CID 174583711
4-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]benzenesulfonamide
CID 56510813
(2S)-N-(4-sulfamoylphenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide
CID 29431320
N-prop-2-enyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
CID 38522896
1-(4-ethylphenyl)sulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 29347792
N-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]acetamide
CID 1484987
2-[5-[(2S,3R)-2,3-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid;2-[5-[(2R,3S)-2,3-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid
CID 160984570
N,N-di(propan-2-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetamide
CID 55412772
4-methoxy-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]benzenesulfonamide
CID 27810010
1-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 829355
2,2,2-trifluoroethyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
CID 47085107

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxy-5-[1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]prop-2-enylsulfonyl]phenyl]acetic acid?
The IUPAC name of 2-[2-hydroxy-5-[1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]prop-2-enylsulfonyl]phenyl]acetic acid (CID 174575923) is 2-[2-hydroxy-5-[1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]prop-2-enylsulfonyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-hydroxy-5-[1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]prop-2-enylsulfonyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-hydroxy-5-[1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]prop-2-enylsulfonyl]phenyl]acetic acid is C=CC(N1CCN(c2ccc(C(F)(F)F)cn2)CC1)S(=O)(=O)c1ccc(O)c(CC(=O)O)c1.
What is the InChIKey of 2-[2-hydroxy-5-[1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]prop-2-enylsulfonyl]phenyl]acetic acid?
The InChIKey is YSGYNACCGCSVTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O5S/c1-2-19(33(31,32)16-4-5-17(28)14(11-16)12-20(29)30)27-9-7-26(8-10-27)18-6-3-15(13-25-18)21(22,23)24/h2-6,11,13,19,28H,1,7-10,12H2,(H,29,30).
What are the key properties of 2-[2-hydroxy-5-[1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]prop-2-enylsulfonyl]phenyl]acetic acid?
2-[2-hydroxy-5-[1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]prop-2-enylsulfonyl]phenyl]acetic acid has a molecular weight of 485.48 g/mol, XLogP of 2.54, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxy-5-[1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]prop-2-enylsulfonyl]phenyl]acetic acid is sourced from PubChem (CID 174575923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).