tert-butyl 4-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperazine-1-carboxylate

C27H30F3N5O4S — CID 134306526

IUPACtert-butyl 4-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCc1ccccc1-c1nc(NS(=O)(=O)c2cccc(N3CCN(C(=O)OC(C)(C)C)CC3)n2)ccc1C(F)(F)F
InChIInChI=1S/C27H30F3N5O4S/c1-18-8-5-6-9-19(18)24-20(27(28,29)30)12-13-21(31-24)33-40(37,38)23-11-7-10-22(32-23)34-14-16-35(17-15-34)25(36)39-26(2,3)4/h5-13H,14-17H2,1-4H3,(H,31,33)
InChIKeyOCVVNJJEVWZOOA-UHFFFAOYSA-N
MW577.63 g/mol
LogP5.33
Rot. Bonds5

About tert-butyl 4-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 134306526) has the molecular formula C27H30F3N5O4S and a molecular weight of 577.63 g/mol. Its IUPAC name is tert-butyl 4-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperazine-1-carboxylate
PubChem CID134306526
Molecular FormulaC27H30F3N5O4S
Molecular Weight577.63 g/mol
Exact Mass577.20
IUPAC Nametert-butyl 4-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCc1ccccc1-c1nc(NS(=O)(=O)c2cccc(N3CCN(C(=O)OC(C)(C)C)CC3)n2)ccc1C(F)(F)F
InChIInChI=1S/C27H30F3N5O4S/c1-18-8-5-6-9-19(18)24-20(27(28,29)30)12-13-21(31-24)33-40(37,38)23-11-7-10-22(32-23)34-14-16-35(17-15-34)25(36)39-26(2,3)4/h5-13H,14-17H2,1-4H3,(H,31,33)
InChIKeyOCVVNJJEVWZOOA-UHFFFAOYSA-N
XLogP5.33
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.63
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 134306368
(2R)-4-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 134308304
6-[4-(2,2-difluoroethyl)piperazin-1-yl]-N-[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfonamide
CID 134344533
tert-butyl 4-[6-[[5-chloro-6-(5-fluoro-2-methylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperazine-1-carboxylate
CID 134306399
ethyl 2-methyl-2-[1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidin-4-yl]propanoate
CID 154674773
tert-butyl 4-[6-[[5-(1,1-difluoroethyl)-6-(2-methylphenyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]piperazine-1-carboxylate
CID 142297272
6-[(3R)-3-aminopyrrolidin-1-yl]-N-[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfonamide;hydrochloride
CID 134308318
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
2-[(3S)-3-methyl-1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidin-3-yl]acetic acid
CID 154674700
6-(4-tert-butylpiperazin-1-yl)-N-[6-(3-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfonamide
CID 134306552
(1S,6R,7S)-2-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-2-azabicyclo[4.2.0]octane-7-carboxylic acid
CID 134344588
8-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octane-6-carboxylic acid
CID 166716602

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperazine-1-carboxylate (CID 134306526) is tert-butyl 4-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperazine-1-carboxylate is Cc1ccccc1-c1nc(NS(=O)(=O)c2cccc(N3CCN(C(=O)OC(C)(C)C)CC3)n2)ccc1C(F)(F)F.
What is the InChIKey of tert-butyl 4-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is OCVVNJJEVWZOOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N5O4S/c1-18-8-5-6-9-19(18)24-20(27(28,29)30)12-13-21(31-24)33-40(37,38)23-11-7-10-22(32-23)34-14-16-35(17-15-34)25(36)39-26(2,3)4/h5-13H,14-17H2,1-4H3,(H,31,33).
What are the key properties of tert-butyl 4-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 577.63 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 134306526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).