1-[5-(morpholine-4-carbonyl)-4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-2H-quinoline-6-carboxylic acid

C20H19F3N4O4 — CID 58168903

IUPAC1-[5-(morpholine-4-carbonyl)-4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-2H-quinoline-6-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)CCCN2c1ncc(C(=O)N2CCOCC2)c(C(F)(F)F)n1
InChIInChI=1S/C20H19F3N4O4/c21-20(22,23)16-14(17(28)26-6-8-31-9-7-26)11-24-19(25-16)27-5-1-2-12-10-13(18(29)30)3-4-15(12)27/h3-4,10-11H,1-2,5-9H2,(H,29,30)
InChIKeyGLUBJBQBNUVJOW-UHFFFAOYSA-N
MW436.39 g/mol
LogP2.75
Rot. Bonds3

About 1-[5-(morpholine-4-carbonyl)-4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-2H-quinoline-6-carboxylic acid

1-[5-(morpholine-4-carbonyl)-4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-2H-quinoline-6-carboxylic acid (PubChem CID 58168903) has the molecular formula C20H19F3N4O4 and a molecular weight of 436.39 g/mol. Its IUPAC name is 1-[5-(morpholine-4-carbonyl)-4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-2H-quinoline-6-carboxylic acid.

Molecular Properties

Compound Name1-[5-(morpholine-4-carbonyl)-4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-2H-quinoline-6-carboxylic acid
PubChem CID58168903
Molecular FormulaC20H19F3N4O4
Molecular Weight436.39 g/mol
Exact Mass436.14
IUPAC Name1-[5-(morpholine-4-carbonyl)-4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-2H-quinoline-6-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)CCCN2c1ncc(C(=O)N2CCOCC2)c(C(F)(F)F)n1
InChIInChI=1S/C20H19F3N4O4/c21-20(22,23)16-14(17(28)26-6-8-31-9-7-26)11-24-19(25-16)27-5-1-2-12-10-13(18(29)30)3-4-15(12)27/h3-4,10-11H,1-2,5-9H2,(H,29,30)
InChIKeyGLUBJBQBNUVJOW-UHFFFAOYSA-N
XLogP2.75
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.39
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(morpholine-4-carbonyl)-4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-2H-quinoline-6-carboxylic acid?
The IUPAC name of 1-[5-(morpholine-4-carbonyl)-4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-2H-quinoline-6-carboxylic acid (CID 58168903) is 1-[5-(morpholine-4-carbonyl)-4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-2H-quinoline-6-carboxylic acid.
What is the SMILES notation for 1-[5-(morpholine-4-carbonyl)-4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-2H-quinoline-6-carboxylic acid?
The canonical SMILES for 1-[5-(morpholine-4-carbonyl)-4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-2H-quinoline-6-carboxylic acid is O=C(O)c1ccc2c(c1)CCCN2c1ncc(C(=O)N2CCOCC2)c(C(F)(F)F)n1.
What is the InChIKey of 1-[5-(morpholine-4-carbonyl)-4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-2H-quinoline-6-carboxylic acid?
The InChIKey is GLUBJBQBNUVJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O4/c21-20(22,23)16-14(17(28)26-6-8-31-9-7-26)11-24-19(25-16)27-5-1-2-12-10-13(18(29)30)3-4-15(12)27/h3-4,10-11H,1-2,5-9H2,(H,29,30).
What are the key properties of 1-[5-(morpholine-4-carbonyl)-4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-2H-quinoline-6-carboxylic acid?
1-[5-(morpholine-4-carbonyl)-4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-2H-quinoline-6-carboxylic acid has a molecular weight of 436.39 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(morpholine-4-carbonyl)-4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-2H-quinoline-6-carboxylic acid is sourced from PubChem (CID 58168903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).