carbon dioxide;6-[[6-[(3R)-3-methylpiperidin-1-yl]-2-pyridinyl]sulfonylmethyl]-2-(2-propan-2-ylphenyl)-3-(trifluoromethyl)pyridine

C28H30F3N3O4S — CID 161125768

IUPACcarbon dioxide;6-[[6-[(3R)-3-methylpiperidin-1-yl]-2-pyridinyl]sulfonylmethyl]-2-(2-propan-2-ylphenyl)-3-(trifluoromethyl)pyridine
SMILESCC(C)c1ccccc1-c1nc(CS(=O)(=O)c2cccc(N3CCC[C@@H](C)C3)n2)ccc1C(F)(F)F.O=C=O
InChIInChI=1S/C27H30F3N3O2S.CO2/c1-18(2)21-9-4-5-10-22(21)26-23(27(28,29)30)14-13-20(31-26)17-36(34,35)25-12-6-11-24(32-25)33-15-7-8-19(3)16-33;2-1-3/h4-6,9-14,18-19H,7-8,15-17H2,1-3H3;/t19-;/m1./s1
InChIKeyULNOOOWCICNGPE-FSRHSHDFSA-N
MW561.63 g/mol
LogP5.91
Rot. Bonds6

About carbon dioxide;6-[[6-[(3R)-3-methylpiperidin-1-yl]-2-pyridinyl]sulfonylmethyl]-2-(2-propan-2-ylphenyl)-3-(trifluoromethyl)pyridine

carbon dioxide;6-[[6-[(3R)-3-methylpiperidin-1-yl]-2-pyridinyl]sulfonylmethyl]-2-(2-propan-2-ylphenyl)-3-(trifluoromethyl)pyridine (PubChem CID 161125768) has the molecular formula C28H30F3N3O4S and a molecular weight of 561.63 g/mol. Its IUPAC name is carbon dioxide;6-[[6-[(3R)-3-methylpiperidin-1-yl]-2-pyridinyl]sulfonylmethyl]-2-(2-propan-2-ylphenyl)-3-(trifluoromethyl)pyridine.

Molecular Properties

Compound Namecarbon dioxide;6-[[6-[(3R)-3-methylpiperidin-1-yl]-2-pyridinyl]sulfonylmethyl]-2-(2-propan-2-ylphenyl)-3-(trifluoromethyl)pyridine
PubChem CID161125768
Molecular FormulaC28H30F3N3O4S
Molecular Weight561.63 g/mol
Exact Mass561.19
IUPAC Namecarbon dioxide;6-[[6-[(3R)-3-methylpiperidin-1-yl]-2-pyridinyl]sulfonylmethyl]-2-(2-propan-2-ylphenyl)-3-(trifluoromethyl)pyridine
SMILESCC(C)c1ccccc1-c1nc(CS(=O)(=O)c2cccc(N3CCC[C@@H](C)C3)n2)ccc1C(F)(F)F.O=C=O
InChIInChI=1S/C27H30F3N3O2S.CO2/c1-18(2)21-9-4-5-10-22(21)26-23(27(28,29)30)14-13-20(31-26)17-36(34,35)25-12-6-11-24(32-25)33-15-7-8-19(3)16-33;2-1-3/h4-6,9-14,18-19H,7-8,15-17H2,1-3H3;/t19-;/m1./s1
InChIKeyULNOOOWCICNGPE-FSRHSHDFSA-N
XLogP5.91
TPSA97.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.63
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(2-cyclopropylphenyl)-6-[[6-[(3R)-3-methylpiperidin-1-yl]-2-pyridinyl]sulfonylmethyl]-3-(trifluoromethyl)pyridine
CID 157168133
6-(2-cyclopropylphenyl)-N-[[6-(3-methylpiperidin-1-yl)-2-pyridinyl]sulfanyl]-5-(trifluoromethyl)pyridin-2-amine
CID 166716770
2-[(3R)-1-[6-[[6-(2-ethylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidin-3-yl]acetic acid
CID 155046836
2-[(3R)-1-[6-[[6-(2-ethenylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidin-3-yl]acetic acid
CID 155046899
6-(7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)-N-[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfonamide
CID 134328863
N-[5-[difluoro(phosphanyl)methyl]-6-(6-ethylcyclohexa-1,5-dien-1-yl)-2-pyridinyl]-6-(3-methylpiperidin-1-yl)pyridine-2-sulfonamide
CID 155055613
6-[4-(2,2-difluoroethyl)piperazin-1-yl]-N-[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfonamide
CID 134344533
1-[6-[[6-(2-cyclopropylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidine-3-carboxylic acid
CID 134306615
2-methyl-N-[[6-(3-methylpiperidin-1-yl)-2-pyridinyl]methyl]propan-2-amine
CID 62285603
5-[6-[[6-(3-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-5-azaspiro[2.5]octane-2-carboxylic acid
CID 134308360
ethyl 2-methyl-2-[1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidin-4-yl]propanoate
CID 154674773
2-[(3S)-3-methyl-1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidin-3-yl]acetic acid
CID 154674700

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;6-[[6-[(3R)-3-methylpiperidin-1-yl]-2-pyridinyl]sulfonylmethyl]-2-(2-propan-2-ylphenyl)-3-(trifluoromethyl)pyridine?
The IUPAC name of carbon dioxide;6-[[6-[(3R)-3-methylpiperidin-1-yl]-2-pyridinyl]sulfonylmethyl]-2-(2-propan-2-ylphenyl)-3-(trifluoromethyl)pyridine (CID 161125768) is carbon dioxide;6-[[6-[(3R)-3-methylpiperidin-1-yl]-2-pyridinyl]sulfonylmethyl]-2-(2-propan-2-ylphenyl)-3-(trifluoromethyl)pyridine.
What is the SMILES notation for carbon dioxide;6-[[6-[(3R)-3-methylpiperidin-1-yl]-2-pyridinyl]sulfonylmethyl]-2-(2-propan-2-ylphenyl)-3-(trifluoromethyl)pyridine?
The canonical SMILES for carbon dioxide;6-[[6-[(3R)-3-methylpiperidin-1-yl]-2-pyridinyl]sulfonylmethyl]-2-(2-propan-2-ylphenyl)-3-(trifluoromethyl)pyridine is CC(C)c1ccccc1-c1nc(CS(=O)(=O)c2cccc(N3CCC[C@@H](C)C3)n2)ccc1C(F)(F)F.O=C=O.
What is the InChIKey of carbon dioxide;6-[[6-[(3R)-3-methylpiperidin-1-yl]-2-pyridinyl]sulfonylmethyl]-2-(2-propan-2-ylphenyl)-3-(trifluoromethyl)pyridine?
The InChIKey is ULNOOOWCICNGPE-FSRHSHDFSA-N. The full InChI is InChI=1S/C27H30F3N3O2S.CO2/c1-18(2)21-9-4-5-10-22(21)26-23(27(28,29)30)14-13-20(31-26)17-36(34,35)25-12-6-11-24(32-25)33-15-7-8-19(3)16-33;2-1-3/h4-6,9-14,18-19H,7-8,15-17H2,1-3H3;/t19-;/m1./s1.
What are the key properties of carbon dioxide;6-[[6-[(3R)-3-methylpiperidin-1-yl]-2-pyridinyl]sulfonylmethyl]-2-(2-propan-2-ylphenyl)-3-(trifluoromethyl)pyridine?
carbon dioxide;6-[[6-[(3R)-3-methylpiperidin-1-yl]-2-pyridinyl]sulfonylmethyl]-2-(2-propan-2-ylphenyl)-3-(trifluoromethyl)pyridine has a molecular weight of 561.63 g/mol, XLogP of 5.91, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;6-[[6-[(3R)-3-methylpiperidin-1-yl]-2-pyridinyl]sulfonylmethyl]-2-(2-propan-2-ylphenyl)-3-(trifluoromethyl)pyridine is sourced from PubChem (CID 161125768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).