6-phenoxy-2-[[4-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]sulfonylamino]hex-4-ynoic acid

C25H20F3N3O6S — CID 21253003

IUPAC6-phenoxy-2-[[4-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]sulfonylamino]hex-4-ynoic acid
SMILESO=C(Nc1ccc(S(=O)(=O)NC(CC#CCOc2ccccc2)C(=O)O)cc1)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C25H20F3N3O6S/c26-25(27,28)22-14-9-17(16-29-22)23(32)30-18-10-12-20(13-11-18)38(35,36)31-21(24(33)34)8-4-5-15-37-19-6-2-1-3-7-19/h1-3,6-7,9-14,16,21,31H,8,15H2,(H,30,32)(H,33,34)
InChIKeyNSRLHVPBLIDRQA-UHFFFAOYSA-N
MW547.51 g/mol
LogP3.56
Rot. Bonds9

About 6-phenoxy-2-[[4-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]sulfonylamino]hex-4-ynoic acid

6-phenoxy-2-[[4-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]sulfonylamino]hex-4-ynoic acid (PubChem CID 21253003) has the molecular formula C25H20F3N3O6S and a molecular weight of 547.51 g/mol. Its IUPAC name is 6-phenoxy-2-[[4-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]sulfonylamino]hex-4-ynoic acid.

Molecular Properties

Compound Name6-phenoxy-2-[[4-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]sulfonylamino]hex-4-ynoic acid
PubChem CID21253003
Molecular FormulaC25H20F3N3O6S
Molecular Weight547.51 g/mol
Exact Mass547.10
IUPAC Name6-phenoxy-2-[[4-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]sulfonylamino]hex-4-ynoic acid
SMILESO=C(Nc1ccc(S(=O)(=O)NC(CC#CCOc2ccccc2)C(=O)O)cc1)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C25H20F3N3O6S/c26-25(27,28)22-14-9-17(16-29-22)23(32)30-18-10-12-20(13-11-18)38(35,36)31-21(24(33)34)8-4-5-15-37-19-6-2-1-3-7-19/h1-3,6-7,9-14,16,21,31H,8,15H2,(H,30,32)(H,33,34)
InChIKeyNSRLHVPBLIDRQA-UHFFFAOYSA-N
XLogP3.56
TPSA134.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.51
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-phenoxy-2-[[4-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]sulfonylamino]hex-4-ynoic acid with MolForge

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Related Compounds

N-(4-ethylsulfonylphenyl)-6-(trifluoromethyl)pyridine-3-carboxamide
CID 33174489
3-hydroxy-2-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]propanoic acid
CID 43638815
(2R)-3-hydroxy-2-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]propanoic acid
CID 80749875
N-[4-(propan-2-ylcarbamoyl)phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 131941411
N-[4-(hydroxymethyl)phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 64794112
2-[(4-benzamidophenyl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid
CID 22456298
N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 43055984
2-[[4-[(4-methylbenzoyl)amino]phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 22456318
6-fluoro-N-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxamide
CID 82707407
N-(6-phenylpyridazin-3-yl)-6-(trifluoromethyl)pyridine-3-carboxamide
CID 122143388
4-ethoxy-N-[4-(phenylsulfamoyl)phenyl]benzamide
CID 4948543
N-(4-butylphenyl)-6-(trifluoromethyl)pyridine-3-carboxamide
CID 33163993

Frequently Asked Questions

What is the IUPAC name of 6-phenoxy-2-[[4-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]sulfonylamino]hex-4-ynoic acid?
The IUPAC name of 6-phenoxy-2-[[4-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]sulfonylamino]hex-4-ynoic acid (CID 21253003) is 6-phenoxy-2-[[4-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]sulfonylamino]hex-4-ynoic acid.
What is the SMILES notation for 6-phenoxy-2-[[4-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]sulfonylamino]hex-4-ynoic acid?
The canonical SMILES for 6-phenoxy-2-[[4-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]sulfonylamino]hex-4-ynoic acid is O=C(Nc1ccc(S(=O)(=O)NC(CC#CCOc2ccccc2)C(=O)O)cc1)c1ccc(C(F)(F)F)nc1.
What is the InChIKey of 6-phenoxy-2-[[4-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]sulfonylamino]hex-4-ynoic acid?
The InChIKey is NSRLHVPBLIDRQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N3O6S/c26-25(27,28)22-14-9-17(16-29-22)23(32)30-18-10-12-20(13-11-18)38(35,36)31-21(24(33)34)8-4-5-15-37-19-6-2-1-3-7-19/h1-3,6-7,9-14,16,21,31H,8,15H2,(H,30,32)(H,33,34).
What are the key properties of 6-phenoxy-2-[[4-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]sulfonylamino]hex-4-ynoic acid?
6-phenoxy-2-[[4-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]sulfonylamino]hex-4-ynoic acid has a molecular weight of 547.51 g/mol, XLogP of 3.56, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenoxy-2-[[4-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]sulfonylamino]hex-4-ynoic acid is sourced from PubChem (CID 21253003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).