2-[2,2,2-trifluoroethyl-(3,8,8-trimethyl-6,7-dihydro-5H-naphthalen-2-yl)amino]pyrimidine-5-carboxylic acid

C20H22F3N3O2 — CID 144912724

IUPAC2-[2,2,2-trifluoroethyl-(3,8,8-trimethyl-6,7-dihydro-5H-naphthalen-2-yl)amino]pyrimidine-5-carboxylic acid
SMILESCc1cc2c(cc1N(CC(F)(F)F)c1ncc(C(=O)O)cn1)C(C)(C)CCC2
InChIInChI=1S/C20H22F3N3O2/c1-12-7-13-5-4-6-19(2,3)15(13)8-16(12)26(11-20(21,22)23)18-24-9-14(10-25-18)17(27)28/h7-10H,4-6,11H2,1-3H3,(H,27,28)
InChIKeyQJOHCMFJMSZQPO-UHFFFAOYSA-N
MW393.41 g/mol
LogP4.80
Rot. Bonds4

About 2-[2,2,2-trifluoroethyl-(3,8,8-trimethyl-6,7-dihydro-5H-naphthalen-2-yl)amino]pyrimidine-5-carboxylic acid

2-[2,2,2-trifluoroethyl-(3,8,8-trimethyl-6,7-dihydro-5H-naphthalen-2-yl)amino]pyrimidine-5-carboxylic acid (PubChem CID 144912724) has the molecular formula C20H22F3N3O2 and a molecular weight of 393.41 g/mol. Its IUPAC name is 2-[2,2,2-trifluoroethyl-(3,8,8-trimethyl-6,7-dihydro-5H-naphthalen-2-yl)amino]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[2,2,2-trifluoroethyl-(3,8,8-trimethyl-6,7-dihydro-5H-naphthalen-2-yl)amino]pyrimidine-5-carboxylic acid
PubChem CID144912724
Molecular FormulaC20H22F3N3O2
Molecular Weight393.41 g/mol
Exact Mass393.17
IUPAC Name2-[2,2,2-trifluoroethyl-(3,8,8-trimethyl-6,7-dihydro-5H-naphthalen-2-yl)amino]pyrimidine-5-carboxylic acid
SMILESCc1cc2c(cc1N(CC(F)(F)F)c1ncc(C(=O)O)cn1)C(C)(C)CCC2
InChIInChI=1S/C20H22F3N3O2/c1-12-7-13-5-4-6-19(2,3)15(13)8-16(12)26(11-20(21,22)23)18-24-9-14(10-25-18)17(27)28/h7-10H,4-6,11H2,1-3H3,(H,27,28)
InChIKeyQJOHCMFJMSZQPO-UHFFFAOYSA-N
XLogP4.80
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2,2,2-trifluoroethyl-(3,8,8-trimethyl-6,7-dihydro-5H-naphthalen-2-yl)amino]pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[2,2,2-trifluoroethyl-(3,8,8-trimethyl-6,7-dihydro-5H-naphthalen-2-yl)amino]pyrimidine-5-carboxylic acid (CID 144912724) is 2-[2,2,2-trifluoroethyl-(3,8,8-trimethyl-6,7-dihydro-5H-naphthalen-2-yl)amino]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[2,2,2-trifluoroethyl-(3,8,8-trimethyl-6,7-dihydro-5H-naphthalen-2-yl)amino]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[2,2,2-trifluoroethyl-(3,8,8-trimethyl-6,7-dihydro-5H-naphthalen-2-yl)amino]pyrimidine-5-carboxylic acid is Cc1cc2c(cc1N(CC(F)(F)F)c1ncc(C(=O)O)cn1)C(C)(C)CCC2.
What is the InChIKey of 2-[2,2,2-trifluoroethyl-(3,8,8-trimethyl-6,7-dihydro-5H-naphthalen-2-yl)amino]pyrimidine-5-carboxylic acid?
The InChIKey is QJOHCMFJMSZQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O2/c1-12-7-13-5-4-6-19(2,3)15(13)8-16(12)26(11-20(21,22)23)18-24-9-14(10-25-18)17(27)28/h7-10H,4-6,11H2,1-3H3,(H,27,28).
What are the key properties of 2-[2,2,2-trifluoroethyl-(3,8,8-trimethyl-6,7-dihydro-5H-naphthalen-2-yl)amino]pyrimidine-5-carboxylic acid?
2-[2,2,2-trifluoroethyl-(3,8,8-trimethyl-6,7-dihydro-5H-naphthalen-2-yl)amino]pyrimidine-5-carboxylic acid has a molecular weight of 393.41 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2,2-trifluoroethyl-(3,8,8-trimethyl-6,7-dihydro-5H-naphthalen-2-yl)amino]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 144912724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).