6-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-[4-(trifluoromethyl)phenyl]sulfonylamino]pyridine-3-carboxylic acid

C27H27F3N2O4S — CID 25195031

IUPAC6-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-[4-(trifluoromethyl)phenyl]sulfonylamino]pyridine-3-carboxylic acid
SMILESCC1(C)CCC(C)(C)c2cc(N(c3ccc(C(=O)O)cn3)S(=O)(=O)c3ccc(C(F)(F)F)cc3)ccc21
InChIInChI=1S/C27H27F3N2O4S/c1-25(2)13-14-26(3,4)22-15-19(8-11-21(22)25)32(23-12-5-17(16-31-23)24(33)34)37(35,36)20-9-6-18(7-10-20)27(28,29)30/h5-12,15-16H,13-14H2,1-4H3,(H,33,34)
InChIKeySPPHMCFCJZXICI-UHFFFAOYSA-N
MW532.58 g/mol
LogP6.67
Rot. Bonds5

About 6-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-[4-(trifluoromethyl)phenyl]sulfonylamino]pyridine-3-carboxylic acid

6-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-[4-(trifluoromethyl)phenyl]sulfonylamino]pyridine-3-carboxylic acid (PubChem CID 25195031) has the molecular formula C27H27F3N2O4S and a molecular weight of 532.58 g/mol. Its IUPAC name is 6-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-[4-(trifluoromethyl)phenyl]sulfonylamino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-[4-(trifluoromethyl)phenyl]sulfonylamino]pyridine-3-carboxylic acid
PubChem CID25195031
Molecular FormulaC27H27F3N2O4S
Molecular Weight532.58 g/mol
Exact Mass532.16
IUPAC Name6-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-[4-(trifluoromethyl)phenyl]sulfonylamino]pyridine-3-carboxylic acid
SMILESCC1(C)CCC(C)(C)c2cc(N(c3ccc(C(=O)O)cn3)S(=O)(=O)c3ccc(C(F)(F)F)cc3)ccc21
InChIInChI=1S/C27H27F3N2O4S/c1-25(2)13-14-26(3,4)22-15-19(8-11-21(22)25)32(23-12-5-17(16-31-23)24(33)34)37(35,36)20-9-6-18(7-10-20)27(28,29)30/h5-12,15-16H,13-14H2,1-4H3,(H,33,34)
InChIKeySPPHMCFCJZXICI-UHFFFAOYSA-N
XLogP6.67
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.58
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-[4-(trifluoromethyl)phenyl]sulfonylamino]pyridine-3-carboxylic acid?
The IUPAC name of 6-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-[4-(trifluoromethyl)phenyl]sulfonylamino]pyridine-3-carboxylic acid (CID 25195031) is 6-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-[4-(trifluoromethyl)phenyl]sulfonylamino]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-[4-(trifluoromethyl)phenyl]sulfonylamino]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-[4-(trifluoromethyl)phenyl]sulfonylamino]pyridine-3-carboxylic acid is CC1(C)CCC(C)(C)c2cc(N(c3ccc(C(=O)O)cn3)S(=O)(=O)c3ccc(C(F)(F)F)cc3)ccc21.
What is the InChIKey of 6-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-[4-(trifluoromethyl)phenyl]sulfonylamino]pyridine-3-carboxylic acid?
The InChIKey is SPPHMCFCJZXICI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N2O4S/c1-25(2)13-14-26(3,4)22-15-19(8-11-21(22)25)32(23-12-5-17(16-31-23)24(33)34)37(35,36)20-9-6-18(7-10-20)27(28,29)30/h5-12,15-16H,13-14H2,1-4H3,(H,33,34).
What are the key properties of 6-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-[4-(trifluoromethyl)phenyl]sulfonylamino]pyridine-3-carboxylic acid?
6-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-[4-(trifluoromethyl)phenyl]sulfonylamino]pyridine-3-carboxylic acid has a molecular weight of 532.58 g/mol, XLogP of 6.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-[4-(trifluoromethyl)phenyl]sulfonylamino]pyridine-3-carboxylic acid is sourced from PubChem (CID 25195031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).