(Z)-6-pyridin-3-yl-6-[4-[2-[[4-(trifluoromethyl)phenyl]sulfonylamino]ethyl]phenyl]hex-5-enoic acid

C26H25F3N2O4S — CID 6449278

IUPAC(Z)-6-pyridin-3-yl-6-[4-[2-[[4-(trifluoromethyl)phenyl]sulfonylamino]ethyl]phenyl]hex-5-enoic acid
SMILESO=C(O)CCC/C=C(/c1ccc(CCNS(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1)c1cccnc1
InChIInChI=1S/C26H25F3N2O4S/c27-26(28,29)22-11-13-23(14-12-22)36(34,35)31-17-15-19-7-9-20(10-8-19)24(5-1-2-6-25(32)33)21-4-3-16-30-18-21/h3-5,7-14,16,18,31H,1-2,6,15,17H2,(H,32,33)/b24-5-
InChIKeyKVNYICIYEISPHS-ZRJGMHBZSA-N
MW518.56 g/mol
LogP5.31
Rot. Bonds11

About (Z)-6-pyridin-3-yl-6-[4-[2-[[4-(trifluoromethyl)phenyl]sulfonylamino]ethyl]phenyl]hex-5-enoic acid

(Z)-6-pyridin-3-yl-6-[4-[2-[[4-(trifluoromethyl)phenyl]sulfonylamino]ethyl]phenyl]hex-5-enoic acid (PubChem CID 6449278) has the molecular formula C26H25F3N2O4S and a molecular weight of 518.56 g/mol. Its IUPAC name is (Z)-6-pyridin-3-yl-6-[4-[2-[[4-(trifluoromethyl)phenyl]sulfonylamino]ethyl]phenyl]hex-5-enoic acid.

Molecular Properties

Compound Name(Z)-6-pyridin-3-yl-6-[4-[2-[[4-(trifluoromethyl)phenyl]sulfonylamino]ethyl]phenyl]hex-5-enoic acid
PubChem CID6449278
Molecular FormulaC26H25F3N2O4S
Molecular Weight518.56 g/mol
Exact Mass518.15
IUPAC Name(Z)-6-pyridin-3-yl-6-[4-[2-[[4-(trifluoromethyl)phenyl]sulfonylamino]ethyl]phenyl]hex-5-enoic acid
SMILESO=C(O)CCC/C=C(/c1ccc(CCNS(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1)c1cccnc1
InChIInChI=1S/C26H25F3N2O4S/c27-26(28,29)22-11-13-23(14-12-22)36(34,35)31-17-15-19-7-9-20(10-8-19)24(5-1-2-6-25(32)33)21-4-3-16-30-18-21/h3-5,7-14,16,18,31H,1-2,6,15,17H2,(H,32,33)/b24-5-
InChIKeyKVNYICIYEISPHS-ZRJGMHBZSA-N
XLogP5.31
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.56
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (Z)-6-pyridin-3-yl-6-[4-[2-[[4-(trifluoromethyl)phenyl]sulfonylamino]ethyl]phenyl]hex-5-enoic acid with MolForge

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Related Compounds

Samixogrel
CID 6436053
8-[(4-fluorophenyl)sulfonylamino]-4-(3-pyridin-3-ylpropyl)octanoic Acid
CID 9803080
6-(4-(2-((4-Chlorobenzene-1-sulfonyl)amino)ethyl)phenyl)-6-(pyridin-3-yl)hexanoic acid
CID 3077003
3-{3-[2-(4-Chloro-benzenesulfonylamino)-ethyl]-5-pyridin-3-ylmethyl-phenyl}-propionic acid
CID 10321942
4-(3-Pyridin-3-yl-propyl)-8-(toluene-4-sulfonylamino)-octanoic acid
CID 10432964
3-{3-[2-(4-Chloro-benzenesulfonylamino)-ethyl]-5-pyridin-4-ylmethyl-phenyl}-propionic acid
CID 19711412
(E)-6-[2-(4-Fluoro-benzenesulfonylamino)-indan-5-yl]-6-pyridin-3-yl-hex-5-enoic acid
CID 22901615
(Iso)-Samixogrel
CID 6537211
8-[[4-(Trifluoromethyl)phenyl]sulfonylamino]-4-[3-(3-pyridinyl)propyl]octanoic acid
CID 10005641
(E)-6-Pyridin-3-yl-6-{4-[2-(4-trifluoromethyl-benzenesulfonylamino)-ethyl]-phenyl}-hex-5-enoic acid
CID 10075294
5-(4-(2-(4-Chlorobenzenesulphonylamino)ethyl)phenyl)-5-(3-pyridyl)pentanoic acid
CID 10096378
8-(Naphthalene-2-sulfonylamino)-4-(3-pyridin-3-yl-propyl)-octanoic acid
CID 10367365

Frequently Asked Questions

What is the IUPAC name of (Z)-6-pyridin-3-yl-6-[4-[2-[[4-(trifluoromethyl)phenyl]sulfonylamino]ethyl]phenyl]hex-5-enoic acid?
The IUPAC name of (Z)-6-pyridin-3-yl-6-[4-[2-[[4-(trifluoromethyl)phenyl]sulfonylamino]ethyl]phenyl]hex-5-enoic acid (CID 6449278) is (Z)-6-pyridin-3-yl-6-[4-[2-[[4-(trifluoromethyl)phenyl]sulfonylamino]ethyl]phenyl]hex-5-enoic acid.
What is the SMILES notation for (Z)-6-pyridin-3-yl-6-[4-[2-[[4-(trifluoromethyl)phenyl]sulfonylamino]ethyl]phenyl]hex-5-enoic acid?
The canonical SMILES for (Z)-6-pyridin-3-yl-6-[4-[2-[[4-(trifluoromethyl)phenyl]sulfonylamino]ethyl]phenyl]hex-5-enoic acid is O=C(O)CCC/C=C(/c1ccc(CCNS(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1)c1cccnc1.
What is the InChIKey of (Z)-6-pyridin-3-yl-6-[4-[2-[[4-(trifluoromethyl)phenyl]sulfonylamino]ethyl]phenyl]hex-5-enoic acid?
The InChIKey is KVNYICIYEISPHS-ZRJGMHBZSA-N. The full InChI is InChI=1S/C26H25F3N2O4S/c27-26(28,29)22-11-13-23(14-12-22)36(34,35)31-17-15-19-7-9-20(10-8-19)24(5-1-2-6-25(32)33)21-4-3-16-30-18-21/h3-5,7-14,16,18,31H,1-2,6,15,17H2,(H,32,33)/b24-5-.
What are the key properties of (Z)-6-pyridin-3-yl-6-[4-[2-[[4-(trifluoromethyl)phenyl]sulfonylamino]ethyl]phenyl]hex-5-enoic acid?
(Z)-6-pyridin-3-yl-6-[4-[2-[[4-(trifluoromethyl)phenyl]sulfonylamino]ethyl]phenyl]hex-5-enoic acid has a molecular weight of 518.56 g/mol, XLogP of 5.31, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-6-pyridin-3-yl-6-[4-[2-[[4-(trifluoromethyl)phenyl]sulfonylamino]ethyl]phenyl]hex-5-enoic acid is sourced from PubChem (CID 6449278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).