ethyl 1-[6-[[6-(3-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-4-methylpiperidine-4-carboxylate

C27H28F4N4O4S — CID 134306468

IUPACethyl 1-[6-[[6-(3-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-4-methylpiperidine-4-carboxylate
SMILESCCOC(=O)C1(C)CCN(c2cccc(S(=O)(=O)Nc3ccc(C(F)(F)F)c(-c4cccc(F)c4C)n3)n2)CC1
InChIInChI=1S/C27H28F4N4O4S/c1-4-39-25(36)26(3)13-15-35(16-14-26)22-9-6-10-23(33-22)40(37,38)34-21-12-11-19(27(29,30)31)24(32-21)18-7-5-8-20(28)17(18)2/h5-12H,4,13-16H2,1-3H3,(H,32,34)
InChIKeyGYMBYIQNSFMGRJ-UHFFFAOYSA-N
MW580.60 g/mol
LogP5.58
Rot. Bonds7

About ethyl 1-[6-[[6-(3-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-4-methylpiperidine-4-carboxylate

ethyl 1-[6-[[6-(3-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-4-methylpiperidine-4-carboxylate (PubChem CID 134306468) has the molecular formula C27H28F4N4O4S and a molecular weight of 580.60 g/mol. Its IUPAC name is ethyl 1-[6-[[6-(3-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-4-methylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[6-[[6-(3-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-4-methylpiperidine-4-carboxylate
PubChem CID134306468
Molecular FormulaC27H28F4N4O4S
Molecular Weight580.60 g/mol
Exact Mass580.18
IUPAC Nameethyl 1-[6-[[6-(3-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-4-methylpiperidine-4-carboxylate
SMILESCCOC(=O)C1(C)CCN(c2cccc(S(=O)(=O)Nc3ccc(C(F)(F)F)c(-c4cccc(F)c4C)n3)n2)CC1
InChIInChI=1S/C27H28F4N4O4S/c1-4-39-25(36)26(3)13-15-35(16-14-26)22-9-6-10-23(33-22)40(37,38)34-21-12-11-19(27(29,30)31)24(32-21)18-7-5-8-20(28)17(18)2/h5-12H,4,13-16H2,1-3H3,(H,32,34)
InChIKeyGYMBYIQNSFMGRJ-UHFFFAOYSA-N
XLogP5.58
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.60
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[6-[[6-(3-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-4-methylpiperidine-4-carboxylate?
The IUPAC name of ethyl 1-[6-[[6-(3-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-4-methylpiperidine-4-carboxylate (CID 134306468) is ethyl 1-[6-[[6-(3-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-4-methylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[6-[[6-(3-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-4-methylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[6-[[6-(3-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-4-methylpiperidine-4-carboxylate is CCOC(=O)C1(C)CCN(c2cccc(S(=O)(=O)Nc3ccc(C(F)(F)F)c(-c4cccc(F)c4C)n3)n2)CC1.
What is the InChIKey of ethyl 1-[6-[[6-(3-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-4-methylpiperidine-4-carboxylate?
The InChIKey is GYMBYIQNSFMGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F4N4O4S/c1-4-39-25(36)26(3)13-15-35(16-14-26)22-9-6-10-23(33-22)40(37,38)34-21-12-11-19(27(29,30)31)24(32-21)18-7-5-8-20(28)17(18)2/h5-12H,4,13-16H2,1-3H3,(H,32,34).
What are the key properties of ethyl 1-[6-[[6-(3-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-4-methylpiperidine-4-carboxylate?
ethyl 1-[6-[[6-(3-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-4-methylpiperidine-4-carboxylate has a molecular weight of 580.60 g/mol, XLogP of 5.58, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[6-[[6-(3-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-4-methylpiperidine-4-carboxylate is sourced from PubChem (CID 134306468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).