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

C25H24F4N4O4S — CID 134306487

IUPAC(3S)-1-[6-[[6-(3-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidine-3-carboxylic acid
SMILESCc1c(F)cccc1-c1nc(NS(=O)(=O)c2cccc(N3CCC[C@](C)(C(=O)O)C3)n2)ccc1C(F)(F)F
InChIInChI=1S/C25H24F4N4O4S/c1-15-16(6-3-7-18(15)26)22-17(25(27,28)29)10-11-19(30-22)32-38(36,37)21-9-4-8-20(31-21)33-13-5-12-24(2,14-33)23(34)35/h3-4,6-11H,5,12-14H2,1-2H3,(H,30,32)(H,34,35)/t24-/m0/s1
InChIKeyHDCFTQGPSCCDDA-DEOSSOPVSA-N
MW552.55 g/mol
LogP5.10
Rot. Bonds6

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

(3S)-1-[6-[[6-(3-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidine-3-carboxylic acid (PubChem CID 134306487) has the molecular formula C25H24F4N4O4S and a molecular weight of 552.55 g/mol. Its IUPAC name is (3S)-1-[6-[[6-(3-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[6-[[6-(3-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidine-3-carboxylic acid
PubChem CID134306487
Molecular FormulaC25H24F4N4O4S
Molecular Weight552.55 g/mol
Exact Mass552.15
IUPAC Name(3S)-1-[6-[[6-(3-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidine-3-carboxylic acid
SMILESCc1c(F)cccc1-c1nc(NS(=O)(=O)c2cccc(N3CCC[C@](C)(C(=O)O)C3)n2)ccc1C(F)(F)F
InChIInChI=1S/C25H24F4N4O4S/c1-15-16(6-3-7-18(15)26)22-17(25(27,28)29)10-11-19(30-22)32-38(36,37)21-9-4-8-20(31-21)33-13-5-12-24(2,14-33)23(34)35/h3-4,6-11H,5,12-14H2,1-2H3,(H,30,32)(H,34,35)/t24-/m0/s1
InChIKeyHDCFTQGPSCCDDA-DEOSSOPVSA-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 (3S)-1-[6-[[6-(3-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[6-[[6-(3-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidine-3-carboxylic acid (CID 134306487) is (3S)-1-[6-[[6-(3-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[6-[[6-(3-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[6-[[6-(3-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidine-3-carboxylic acid is Cc1c(F)cccc1-c1nc(NS(=O)(=O)c2cccc(N3CCC[C@](C)(C(=O)O)C3)n2)ccc1C(F)(F)F.
What is the InChIKey of (3S)-1-[6-[[6-(3-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidine-3-carboxylic acid?
The InChIKey is HDCFTQGPSCCDDA-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H24F4N4O4S/c1-15-16(6-3-7-18(15)26)22-17(25(27,28)29)10-11-19(30-22)32-38(36,37)21-9-4-8-20(31-21)33-13-5-12-24(2,14-33)23(34)35/h3-4,6-11H,5,12-14H2,1-2H3,(H,30,32)(H,34,35)/t24-/m0/s1.
What are the key properties of (3S)-1-[6-[[6-(3-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidine-3-carboxylic acid?
(3S)-1-[6-[[6-(3-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 (3S)-1-[6-[[6-(3-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 134306487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).