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

C22H26F3N3O2 — CID 118347304

IUPAC2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-(2,2,2-trifluoroethyl)amino]pyrimidine-5-carboxylic acid
SMILESCc1cc2c(cc1N(CC(F)(F)F)c1ncc(C(=O)O)cn1)C(C)(C)CCC2(C)C
InChIInChI=1S/C22H26F3N3O2/c1-13-8-15-16(21(4,5)7-6-20(15,2)3)9-17(13)28(12-22(23,24)25)19-26-10-14(11-27-19)18(29)30/h8-11H,6-7,12H2,1-5H3,(H,29,30)
InChIKeyHKLFCDIPKYGZJU-UHFFFAOYSA-N
MW421.46 g/mol
LogP5.53
Rot. Bonds4

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

2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-(2,2,2-trifluoroethyl)amino]pyrimidine-5-carboxylic acid (PubChem CID 118347304) has the molecular formula C22H26F3N3O2 and a molecular weight of 421.46 g/mol. Its IUPAC name is 2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-(2,2,2-trifluoroethyl)amino]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-(2,2,2-trifluoroethyl)amino]pyrimidine-5-carboxylic acid
PubChem CID118347304
Molecular FormulaC22H26F3N3O2
Molecular Weight421.46 g/mol
Exact Mass421.20
IUPAC Name2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-(2,2,2-trifluoroethyl)amino]pyrimidine-5-carboxylic acid
SMILESCc1cc2c(cc1N(CC(F)(F)F)c1ncc(C(=O)O)cn1)C(C)(C)CCC2(C)C
InChIInChI=1S/C22H26F3N3O2/c1-13-8-15-16(21(4,5)7-6-20(15,2)3)9-17(13)28(12-22(23,24)25)19-26-10-14(11-27-19)18(29)30/h8-11H,6-7,12H2,1-5H3,(H,29,30)
InChIKeyHKLFCDIPKYGZJU-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

Analyze 2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-(2,2,2-trifluoroethyl)amino]pyrimidine-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-(2,2,2-trifluoroethyl)amino]pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-(2,2,2-trifluoroethyl)amino]pyrimidine-5-carboxylic acid (CID 118347304) is 2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-(2,2,2-trifluoroethyl)amino]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-(2,2,2-trifluoroethyl)amino]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-(2,2,2-trifluoroethyl)amino]pyrimidine-5-carboxylic acid is Cc1cc2c(cc1N(CC(F)(F)F)c1ncc(C(=O)O)cn1)C(C)(C)CCC2(C)C.
What is the InChIKey of 2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-(2,2,2-trifluoroethyl)amino]pyrimidine-5-carboxylic acid?
The InChIKey is HKLFCDIPKYGZJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N3O2/c1-13-8-15-16(21(4,5)7-6-20(15,2)3)9-17(13)28(12-22(23,24)25)19-26-10-14(11-27-19)18(29)30/h8-11H,6-7,12H2,1-5H3,(H,29,30).
What are the key properties of 2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-(2,2,2-trifluoroethyl)amino]pyrimidine-5-carboxylic acid?
2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-(2,2,2-trifluoroethyl)amino]pyrimidine-5-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 2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-(2,2,2-trifluoroethyl)amino]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 118347304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).