(2R)-4-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid

C28H30F3N5O6S — CID 134308304

IUPAC(2R)-4-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
SMILESCc1ccccc1-c1nc(NS(=O)(=O)c2cccc(N3CCN(C(=O)OC(C)(C)C)[C@@H](C(=O)O)C3)n2)ccc1C(F)(F)F
InChIInChI=1S/C28H30F3N5O6S/c1-17-8-5-6-9-18(17)24-19(28(29,30)31)12-13-21(32-24)34-43(40,41)23-11-7-10-22(33-23)35-14-15-36(20(16-35)25(37)38)26(39)42-27(2,3)4/h5-13,20H,14-16H2,1-4H3,(H,32,34)(H,37,38)/t20-/m1/s1
InChIKeyKJWWWCMJKMDJIX-HXUWFJFHSA-N
MW621.64 g/mol
LogP4.78
Rot. Bonds6

About (2R)-4-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid

(2R)-4-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid (PubChem CID 134308304) has the molecular formula C28H30F3N5O6S and a molecular weight of 621.64 g/mol. Its IUPAC name is (2R)-4-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-4-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
PubChem CID134308304
Molecular FormulaC28H30F3N5O6S
Molecular Weight621.64 g/mol
Exact Mass621.19
IUPAC Name(2R)-4-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
SMILESCc1ccccc1-c1nc(NS(=O)(=O)c2cccc(N3CCN(C(=O)OC(C)(C)C)[C@@H](C(=O)O)C3)n2)ccc1C(F)(F)F
InChIInChI=1S/C28H30F3N5O6S/c1-17-8-5-6-9-18(17)24-19(28(29,30)31)12-13-21(32-24)34-43(40,41)23-11-7-10-22(33-23)35-14-15-36(20(16-35)25(37)38)26(39)42-27(2,3)4/h5-13,20H,14-16H2,1-4H3,(H,32,34)(H,37,38)/t20-/m1/s1
InChIKeyKJWWWCMJKMDJIX-HXUWFJFHSA-N
XLogP4.78
TPSA142.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.64
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid?
The IUPAC name of (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) is (2R)-4-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid.
What is the SMILES notation for (2R)-4-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid?
The canonical SMILES for (2R)-4-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid is Cc1ccccc1-c1nc(NS(=O)(=O)c2cccc(N3CCN(C(=O)OC(C)(C)C)[C@@H](C(=O)O)C3)n2)ccc1C(F)(F)F.
What is the InChIKey of (2R)-4-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid?
The InChIKey is KJWWWCMJKMDJIX-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H30F3N5O6S/c1-17-8-5-6-9-18(17)24-19(28(29,30)31)12-13-21(32-24)34-43(40,41)23-11-7-10-22(33-23)35-14-15-36(20(16-35)25(37)38)26(39)42-27(2,3)4/h5-13,20H,14-16H2,1-4H3,(H,32,34)(H,37,38)/t20-/m1/s1.
What are the key properties of (2R)-4-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid?
(2R)-4-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid has a molecular weight of 621.64 g/mol, XLogP of 4.78, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid is sourced from PubChem (CID 134308304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).