5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-(2,2,2-trifluoroethyl)amino]pyrazine-2-carboxylic acid

C22H26F3N3O2 — CID 118347305

IUPAC5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-(2,2,2-trifluoroethyl)amino]pyrazine-2-carboxylic acid
SMILESCc1cc2c(cc1N(CC(F)(F)F)c1cnc(C(=O)O)cn1)C(C)(C)CCC2(C)C
InChIInChI=1S/C22H26F3N3O2/c1-13-8-14-15(21(4,5)7-6-20(14,2)3)9-17(13)28(12-22(23,24)25)18-11-26-16(10-27-18)19(29)30/h8-11H,6-7,12H2,1-5H3,(H,29,30)
InChIKeyUXTGXGHJONRFAJ-UHFFFAOYSA-N
MW421.46 g/mol
LogP5.53
Rot. Bonds4

About 5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-(2,2,2-trifluoroethyl)amino]pyrazine-2-carboxylic acid

5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-(2,2,2-trifluoroethyl)amino]pyrazine-2-carboxylic acid (PubChem CID 118347305) has the molecular formula C22H26F3N3O2 and a molecular weight of 421.46 g/mol. Its IUPAC name is 5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-(2,2,2-trifluoroethyl)amino]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-(2,2,2-trifluoroethyl)amino]pyrazine-2-carboxylic acid
PubChem CID118347305
Molecular FormulaC22H26F3N3O2
Molecular Weight421.46 g/mol
Exact Mass421.20
IUPAC Name5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-(2,2,2-trifluoroethyl)amino]pyrazine-2-carboxylic acid
SMILESCc1cc2c(cc1N(CC(F)(F)F)c1cnc(C(=O)O)cn1)C(C)(C)CCC2(C)C
InChIInChI=1S/C22H26F3N3O2/c1-13-8-14-15(21(4,5)7-6-20(14,2)3)9-17(13)28(12-22(23,24)25)18-11-26-16(10-27-18)19(29)30/h8-11H,6-7,12H2,1-5H3,(H,29,30)
InChIKeyUXTGXGHJONRFAJ-UHFFFAOYSA-N
XLogP5.53
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.46
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-(2,2,2-trifluoroethyl)amino]pyrazine-2-carboxylic acid?
The IUPAC name of 5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-(2,2,2-trifluoroethyl)amino]pyrazine-2-carboxylic acid (CID 118347305) is 5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-(2,2,2-trifluoroethyl)amino]pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-(2,2,2-trifluoroethyl)amino]pyrazine-2-carboxylic acid?
The canonical SMILES for 5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-(2,2,2-trifluoroethyl)amino]pyrazine-2-carboxylic acid is Cc1cc2c(cc1N(CC(F)(F)F)c1cnc(C(=O)O)cn1)C(C)(C)CCC2(C)C.
What is the InChIKey of 5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-(2,2,2-trifluoroethyl)amino]pyrazine-2-carboxylic acid?
The InChIKey is UXTGXGHJONRFAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N3O2/c1-13-8-14-15(21(4,5)7-6-20(14,2)3)9-17(13)28(12-22(23,24)25)18-11-26-16(10-27-18)19(29)30/h8-11H,6-7,12H2,1-5H3,(H,29,30).
What are the key properties of 5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-(2,2,2-trifluoroethyl)amino]pyrazine-2-carboxylic acid?
5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-(2,2,2-trifluoroethyl)amino]pyrazine-2-carboxylic acid has a molecular weight of 421.46 g/mol, XLogP of 5.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-(2,2,2-trifluoroethyl)amino]pyrazine-2-carboxylic acid is sourced from PubChem (CID 118347305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).