2-[(3S)-1-[6-[[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidin-3-yl]acetic acid

C26H26F4N4O4S — CID 155046905

IUPAC2-[(3S)-1-[6-[[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidin-3-yl]acetic acid
SMILESCc1ccc(F)cc1-c1nc(NS(=O)(=O)c2cccc(N3CCC[C@@](C)(CC(=O)O)C3)n2)ccc1C(F)(F)F
InChIInChI=1S/C26H26F4N4O4S/c1-16-7-8-17(27)13-18(16)24-19(26(28,29)30)9-10-20(31-24)33-39(37,38)22-6-3-5-21(32-22)34-12-4-11-25(2,15-34)14-23(35)36/h3,5-10,13H,4,11-12,14-15H2,1-2H3,(H,31,33)(H,35,36)/t25-/m0/s1
InChIKeyOLDDYMMDTRBMEK-VWLOTQADSA-N
MW566.58 g/mol
LogP5.49
Rot. Bonds7

About 2-[(3S)-1-[6-[[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidin-3-yl]acetic acid

2-[(3S)-1-[6-[[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidin-3-yl]acetic acid (PubChem CID 155046905) has the molecular formula C26H26F4N4O4S and a molecular weight of 566.58 g/mol. Its IUPAC name is 2-[(3S)-1-[6-[[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-1-[6-[[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidin-3-yl]acetic acid
PubChem CID155046905
Molecular FormulaC26H26F4N4O4S
Molecular Weight566.58 g/mol
Exact Mass566.16
IUPAC Name2-[(3S)-1-[6-[[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidin-3-yl]acetic acid
SMILESCc1ccc(F)cc1-c1nc(NS(=O)(=O)c2cccc(N3CCC[C@@](C)(CC(=O)O)C3)n2)ccc1C(F)(F)F
InChIInChI=1S/C26H26F4N4O4S/c1-16-7-8-17(27)13-18(16)24-19(26(28,29)30)9-10-20(31-24)33-39(37,38)22-6-3-5-21(32-22)34-12-4-11-25(2,15-34)14-23(35)36/h3,5-10,13H,4,11-12,14-15H2,1-2H3,(H,31,33)(H,35,36)/t25-/m0/s1
InChIKeyOLDDYMMDTRBMEK-VWLOTQADSA-N
XLogP5.49
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.58
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[6-[[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidin-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-1-[6-[[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidin-3-yl]acetic acid (CID 155046905) is 2-[(3S)-1-[6-[[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-1-[6-[[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-1-[6-[[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidin-3-yl]acetic acid is Cc1ccc(F)cc1-c1nc(NS(=O)(=O)c2cccc(N3CCC[C@@](C)(CC(=O)O)C3)n2)ccc1C(F)(F)F.
What is the InChIKey of 2-[(3S)-1-[6-[[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidin-3-yl]acetic acid?
The InChIKey is OLDDYMMDTRBMEK-VWLOTQADSA-N. The full InChI is InChI=1S/C26H26F4N4O4S/c1-16-7-8-17(27)13-18(16)24-19(26(28,29)30)9-10-20(31-24)33-39(37,38)22-6-3-5-21(32-22)34-12-4-11-25(2,15-34)14-23(35)36/h3,5-10,13H,4,11-12,14-15H2,1-2H3,(H,31,33)(H,35,36)/t25-/m0/s1.
What are the key properties of 2-[(3S)-1-[6-[[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidin-3-yl]acetic acid?
2-[(3S)-1-[6-[[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidin-3-yl]acetic acid has a molecular weight of 566.58 g/mol, XLogP of 5.49, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[6-[[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidin-3-yl]acetic acid is sourced from PubChem (CID 155046905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).