(3S)-1-[6-[[6-(2-propan-2-ylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidine-3-carboxylic acid

C26H27F3N4O4S — CID 134306451

IUPAC(3S)-1-[6-[[6-(2-propan-2-ylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidine-3-carboxylic acid
SMILESCC(C)c1ccccc1-c1nc(NS(=O)(=O)c2cccc(N3CCC[C@H](C(=O)O)C3)n2)ccc1C(F)(F)F
InChIInChI=1S/C26H27F3N4O4S/c1-16(2)18-8-3-4-9-19(18)24-20(26(27,28)29)12-13-21(30-24)32-38(36,37)23-11-5-10-22(31-23)33-14-6-7-17(15-33)25(34)35/h3-5,8-13,16-17H,6-7,14-15H2,1-2H3,(H,30,32)(H,34,35)/t17-/m0/s1
InChIKeyAIRMNCCNHHSLQM-KRWDZBQOSA-N
MW548.59 g/mol
LogP5.39
Rot. Bonds7

About (3S)-1-[6-[[6-(2-propan-2-ylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidine-3-carboxylic acid

(3S)-1-[6-[[6-(2-propan-2-ylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidine-3-carboxylic acid (PubChem CID 134306451) has the molecular formula C26H27F3N4O4S and a molecular weight of 548.59 g/mol. Its IUPAC name is (3S)-1-[6-[[6-(2-propan-2-ylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[6-[[6-(2-propan-2-ylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidine-3-carboxylic acid
PubChem CID134306451
Molecular FormulaC26H27F3N4O4S
Molecular Weight548.59 g/mol
Exact Mass548.17
IUPAC Name(3S)-1-[6-[[6-(2-propan-2-ylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidine-3-carboxylic acid
SMILESCC(C)c1ccccc1-c1nc(NS(=O)(=O)c2cccc(N3CCC[C@H](C(=O)O)C3)n2)ccc1C(F)(F)F
InChIInChI=1S/C26H27F3N4O4S/c1-16(2)18-8-3-4-9-19(18)24-20(26(27,28)29)12-13-21(30-24)32-38(36,37)23-11-5-10-22(31-23)33-14-6-7-17(15-33)25(34)35/h3-5,8-13,16-17H,6-7,14-15H2,1-2H3,(H,30,32)(H,34,35)/t17-/m0/s1
InChIKeyAIRMNCCNHHSLQM-KRWDZBQOSA-N
XLogP5.39
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.59
LogP ≤ 55.39
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-(2-propan-2-ylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[6-[[6-(2-propan-2-ylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidine-3-carboxylic acid (CID 134306451) is (3S)-1-[6-[[6-(2-propan-2-ylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[6-[[6-(2-propan-2-ylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[6-[[6-(2-propan-2-ylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidine-3-carboxylic acid is CC(C)c1ccccc1-c1nc(NS(=O)(=O)c2cccc(N3CCC[C@H](C(=O)O)C3)n2)ccc1C(F)(F)F.
What is the InChIKey of (3S)-1-[6-[[6-(2-propan-2-ylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidine-3-carboxylic acid?
The InChIKey is AIRMNCCNHHSLQM-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H27F3N4O4S/c1-16(2)18-8-3-4-9-19(18)24-20(26(27,28)29)12-13-21(30-24)32-38(36,37)23-11-5-10-22(31-23)33-14-6-7-17(15-33)25(34)35/h3-5,8-13,16-17H,6-7,14-15H2,1-2H3,(H,30,32)(H,34,35)/t17-/m0/s1.
What are the key properties of (3S)-1-[6-[[6-(2-propan-2-ylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidine-3-carboxylic acid?
(3S)-1-[6-[[6-(2-propan-2-ylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidine-3-carboxylic acid has a molecular weight of 548.59 g/mol, XLogP of 5.39, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[6-[[6-(2-propan-2-ylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 134306451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).