(3R)-1-[6-[[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidine-3-carboxylic acid

C25H24F4N4O4S — CID 134308381

IUPAC(3R)-1-[6-[[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidine-3-carboxylic acid
SMILESCc1ccc(F)cc1-c1nc(NS(=O)(=O)c2cccc(N3CCC[C@@](C)(C(=O)O)C3)n2)ccc1C(F)(F)F
InChIInChI=1S/C25H24F4N4O4S/c1-15-7-8-16(26)13-17(15)22-18(25(27,28)29)9-10-19(30-22)32-38(36,37)21-6-3-5-20(31-21)33-12-4-11-24(2,14-33)23(34)35/h3,5-10,13H,4,11-12,14H2,1-2H3,(H,30,32)(H,34,35)/t24-/m1/s1
InChIKeyOKRSXLSMTXSLST-XMMPIXPASA-N
MW552.55 g/mol
LogP5.10
Rot. Bonds6

About (3R)-1-[6-[[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidine-3-carboxylic acid

(3R)-1-[6-[[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidine-3-carboxylic acid (PubChem CID 134308381) has the molecular formula C25H24F4N4O4S and a molecular weight of 552.55 g/mol. Its IUPAC name is (3R)-1-[6-[[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[6-[[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidine-3-carboxylic acid
PubChem CID134308381
Molecular FormulaC25H24F4N4O4S
Molecular Weight552.55 g/mol
Exact Mass552.15
IUPAC Name(3R)-1-[6-[[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidine-3-carboxylic acid
SMILESCc1ccc(F)cc1-c1nc(NS(=O)(=O)c2cccc(N3CCC[C@@](C)(C(=O)O)C3)n2)ccc1C(F)(F)F
InChIInChI=1S/C25H24F4N4O4S/c1-15-7-8-16(26)13-17(15)22-18(25(27,28)29)9-10-19(30-22)32-38(36,37)21-6-3-5-20(31-21)33-12-4-11-24(2,14-33)23(34)35/h3,5-10,13H,4,11-12,14H2,1-2H3,(H,30,32)(H,34,35)/t24-/m1/s1
InChIKeyOKRSXLSMTXSLST-XMMPIXPASA-N
XLogP5.10
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.55
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[6-[[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[6-[[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidine-3-carboxylic acid (CID 134308381) is (3R)-1-[6-[[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[6-[[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[6-[[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidine-3-carboxylic acid is Cc1ccc(F)cc1-c1nc(NS(=O)(=O)c2cccc(N3CCC[C@@](C)(C(=O)O)C3)n2)ccc1C(F)(F)F.
What is the InChIKey of (3R)-1-[6-[[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidine-3-carboxylic acid?
The InChIKey is OKRSXLSMTXSLST-XMMPIXPASA-N. The full InChI is InChI=1S/C25H24F4N4O4S/c1-15-7-8-16(26)13-17(15)22-18(25(27,28)29)9-10-19(30-22)32-38(36,37)21-6-3-5-20(31-21)33-12-4-11-24(2,14-33)23(34)35/h3,5-10,13H,4,11-12,14H2,1-2H3,(H,30,32)(H,34,35)/t24-/m1/s1.
What are the key properties of (3R)-1-[6-[[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidine-3-carboxylic acid?
(3R)-1-[6-[[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidine-3-carboxylic acid has a molecular weight of 552.55 g/mol, XLogP of 5.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[6-[[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 134308381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).