(3R)-1-[4-[[4-(2-cyclobutylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidine-3-carboxylic acid

C27H27F3N4O4S — CID 153409700

IUPAC(3R)-1-[4-[[4-(2-cyclobutylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN(c2cc(S(=O)(=O)Nc3cc(-c4ccccc4C4CCC4)c(C(F)(F)F)cn3)ccn2)C1
InChIInChI=1S/C27H27F3N4O4S/c28-27(29,30)23-15-32-24(14-22(23)21-9-2-1-8-20(21)17-5-3-6-17)33-39(37,38)19-10-11-31-25(13-19)34-12-4-7-18(16-34)26(35)36/h1-2,8-11,13-15,17-18H,3-7,12,16H2,(H,32,33)(H,35,36)/t18-/m1/s1
InChIKeyIHQSPOZZIXPYRY-GOSISDBHSA-N
MW560.60 g/mol
LogP5.53
Rot. Bonds7

About (3R)-1-[4-[[4-(2-cyclobutylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidine-3-carboxylic acid

(3R)-1-[4-[[4-(2-cyclobutylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidine-3-carboxylic acid (PubChem CID 153409700) has the molecular formula C27H27F3N4O4S and a molecular weight of 560.60 g/mol. Its IUPAC name is (3R)-1-[4-[[4-(2-cyclobutylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[4-[[4-(2-cyclobutylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidine-3-carboxylic acid
PubChem CID153409700
Molecular FormulaC27H27F3N4O4S
Molecular Weight560.60 g/mol
Exact Mass560.17
IUPAC Name(3R)-1-[4-[[4-(2-cyclobutylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN(c2cc(S(=O)(=O)Nc3cc(-c4ccccc4C4CCC4)c(C(F)(F)F)cn3)ccn2)C1
InChIInChI=1S/C27H27F3N4O4S/c28-27(29,30)23-15-32-24(14-22(23)21-9-2-1-8-20(21)17-5-3-6-17)33-39(37,38)19-10-11-31-25(13-19)34-12-4-7-18(16-34)26(35)36/h1-2,8-11,13-15,17-18H,3-7,12,16H2,(H,32,33)(H,35,36)/t18-/m1/s1
InChIKeyIHQSPOZZIXPYRY-GOSISDBHSA-N
XLogP5.53
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.60
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R)-1-[4-[[4-(2-cyclobutylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidine-3-carboxylic acid with MolForge

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Related Compounds

(2R)-4-[4-[[4-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]morpholine-2-carboxylic acid
CID 153409750
4-methyl-1-[4-[[4-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidine-4-carboxylic acid
CID 153409730
3-[[4-[[4-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]cyclopentane-1-carboxylic acid
CID 153409693
(4,4-difluoropiperidin-1-yl)-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanone
CID 163354717
1-(5-cyclobutylpyrimidin-2-yl)piperidine-3-carboxylic acid
CID 116976080
1-[6-[[6-(2-cyclopropylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidine-3-carboxylic acid
CID 134306615
(3S)-N-(benzenesulfonyl)-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 94185832
(3R)-1-pyrimidin-2-yl-N-[2-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 40599471
1-pyrimidin-2-ylpiperidine-3-carboxylic acid;hydrochloride
CID 45075103
(3S)-1-[6-(2-fluoroanilino)pyrimidin-4-yl]piperidine-3-carboxylic acid
CID 99975918
1-(5-chloro-4-phenyl-2-pyridinyl)piperidine-3-carboxamide
CID 174659372
(3R)-1-[4-(1H-indazol-3-yl)-2-pyridinyl]piperidine-3-carboxylic acid
CID 85471687

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[4-[[4-(2-cyclobutylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[4-[[4-(2-cyclobutylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidine-3-carboxylic acid (CID 153409700) is (3R)-1-[4-[[4-(2-cyclobutylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[4-[[4-(2-cyclobutylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[4-[[4-(2-cyclobutylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidine-3-carboxylic acid is O=C(O)[C@@H]1CCCN(c2cc(S(=O)(=O)Nc3cc(-c4ccccc4C4CCC4)c(C(F)(F)F)cn3)ccn2)C1.
What is the InChIKey of (3R)-1-[4-[[4-(2-cyclobutylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidine-3-carboxylic acid?
The InChIKey is IHQSPOZZIXPYRY-GOSISDBHSA-N. The full InChI is InChI=1S/C27H27F3N4O4S/c28-27(29,30)23-15-32-24(14-22(23)21-9-2-1-8-20(21)17-5-3-6-17)33-39(37,38)19-10-11-31-25(13-19)34-12-4-7-18(16-34)26(35)36/h1-2,8-11,13-15,17-18H,3-7,12,16H2,(H,32,33)(H,35,36)/t18-/m1/s1.
What are the key properties of (3R)-1-[4-[[4-(2-cyclobutylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidine-3-carboxylic acid?
(3R)-1-[4-[[4-(2-cyclobutylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidine-3-carboxylic acid has a molecular weight of 560.60 g/mol, XLogP of 5.53, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[4-[[4-(2-cyclobutylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 153409700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).