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

C28H29F3N4O4S — CID 134306439

IUPAC(3S)-1-[6-[[6-(2-cyclobutylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidine-3-carboxylic acid
SMILESC[C@]1(C(=O)O)CCCN(c2cccc(S(=O)(=O)Nc3ccc(C(F)(F)F)c(-c4ccccc4C4CCC4)n3)n2)C1
InChIInChI=1S/C28H29F3N4O4S/c1-27(26(36)37)15-6-16-35(17-27)23-11-5-12-24(33-23)40(38,39)34-22-14-13-21(28(29,30)31)25(32-22)20-10-3-2-9-19(20)18-7-4-8-18/h2-3,5,9-14,18H,4,6-8,15-17H2,1H3,(H,32,34)(H,36,37)/t27-/m0/s1
InChIKeyGWXWSOAQPAQVLQ-MHZLTWQESA-N
MW574.63 g/mol
LogP5.92
Rot. Bonds7

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

(3S)-1-[6-[[6-(2-cyclobutylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidine-3-carboxylic acid (PubChem CID 134306439) has the molecular formula C28H29F3N4O4S and a molecular weight of 574.63 g/mol. Its IUPAC name is (3S)-1-[6-[[6-(2-cyclobutylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[6-[[6-(2-cyclobutylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidine-3-carboxylic acid
PubChem CID134306439
Molecular FormulaC28H29F3N4O4S
Molecular Weight574.63 g/mol
Exact Mass574.19
IUPAC Name(3S)-1-[6-[[6-(2-cyclobutylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidine-3-carboxylic acid
SMILESC[C@]1(C(=O)O)CCCN(c2cccc(S(=O)(=O)Nc3ccc(C(F)(F)F)c(-c4ccccc4C4CCC4)n3)n2)C1
InChIInChI=1S/C28H29F3N4O4S/c1-27(26(36)37)15-6-16-35(17-27)23-11-5-12-24(33-23)40(38,39)34-22-14-13-21(28(29,30)31)25(32-22)20-10-3-2-9-19(20)18-7-4-8-18/h2-3,5,9-14,18H,4,6-8,15-17H2,1H3,(H,32,34)(H,36,37)/t27-/m0/s1
InChIKeyGWXWSOAQPAQVLQ-MHZLTWQESA-N
XLogP5.92
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.63
LogP ≤ 55.92
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-cyclobutylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[6-[[6-(2-cyclobutylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidine-3-carboxylic acid (CID 134306439) is (3S)-1-[6-[[6-(2-cyclobutylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[6-[[6-(2-cyclobutylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[6-[[6-(2-cyclobutylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidine-3-carboxylic acid is C[C@]1(C(=O)O)CCCN(c2cccc(S(=O)(=O)Nc3ccc(C(F)(F)F)c(-c4ccccc4C4CCC4)n3)n2)C1.
What is the InChIKey of (3S)-1-[6-[[6-(2-cyclobutylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidine-3-carboxylic acid?
The InChIKey is GWXWSOAQPAQVLQ-MHZLTWQESA-N. The full InChI is InChI=1S/C28H29F3N4O4S/c1-27(26(36)37)15-6-16-35(17-27)23-11-5-12-24(33-23)40(38,39)34-22-14-13-21(28(29,30)31)25(32-22)20-10-3-2-9-19(20)18-7-4-8-18/h2-3,5,9-14,18H,4,6-8,15-17H2,1H3,(H,32,34)(H,36,37)/t27-/m0/s1.
What are the key properties of (3S)-1-[6-[[6-(2-cyclobutylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidine-3-carboxylic acid?
(3S)-1-[6-[[6-(2-cyclobutylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidine-3-carboxylic acid has a molecular weight of 574.63 g/mol, XLogP of 5.92, 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-cyclobutylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 134306439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).