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

C16H14F3N3O2 — CID 154799391

IUPAC1-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-3,4-dihydro-2H-quinoline-5-carboxylic acid
SMILESO=C(O)c1cccc2c1CCCN2Cc1cnc(C(F)(F)F)nc1
InChIInChI=1S/C16H14F3N3O2/c17-16(18,19)15-20-7-10(8-21-15)9-22-6-2-4-11-12(14(23)24)3-1-5-13(11)22/h1,3,5,7-8H,2,4,6,9H2,(H,23,24)
InChIKeyIILITMMREWSBAD-UHFFFAOYSA-N
MW337.30 g/mol
LogP3.15
Rot. Bonds3

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

1-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-3,4-dihydro-2H-quinoline-5-carboxylic acid (PubChem CID 154799391) has the molecular formula C16H14F3N3O2 and a molecular weight of 337.30 g/mol. Its IUPAC name is 1-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-3,4-dihydro-2H-quinoline-5-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-3,4-dihydro-2H-quinoline-5-carboxylic acid
PubChem CID154799391
Molecular FormulaC16H14F3N3O2
Molecular Weight337.30 g/mol
Exact Mass337.10
IUPAC Name1-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-3,4-dihydro-2H-quinoline-5-carboxylic acid
SMILESO=C(O)c1cccc2c1CCCN2Cc1cnc(C(F)(F)F)nc1
InChIInChI=1S/C16H14F3N3O2/c17-16(18,19)15-20-7-10(8-21-15)9-22-6-2-4-11-12(14(23)24)3-1-5-13(11)22/h1,3,5,7-8H,2,4,6,9H2,(H,23,24)
InChIKeyIILITMMREWSBAD-UHFFFAOYSA-N
XLogP3.15
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.30
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-3,4-dihydro-2H-quinoline-5-carboxylic acid?
The IUPAC name of 1-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-3,4-dihydro-2H-quinoline-5-carboxylic acid (CID 154799391) is 1-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-3,4-dihydro-2H-quinoline-5-carboxylic acid.
What is the SMILES notation for 1-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-3,4-dihydro-2H-quinoline-5-carboxylic acid?
The canonical SMILES for 1-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-3,4-dihydro-2H-quinoline-5-carboxylic acid is O=C(O)c1cccc2c1CCCN2Cc1cnc(C(F)(F)F)nc1.
What is the InChIKey of 1-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-3,4-dihydro-2H-quinoline-5-carboxylic acid?
The InChIKey is IILITMMREWSBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N3O2/c17-16(18,19)15-20-7-10(8-21-15)9-22-6-2-4-11-12(14(23)24)3-1-5-13(11)22/h1,3,5,7-8H,2,4,6,9H2,(H,23,24).
What are the key properties of 1-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-3,4-dihydro-2H-quinoline-5-carboxylic acid?
1-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-3,4-dihydro-2H-quinoline-5-carboxylic acid has a molecular weight of 337.30 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-3,4-dihydro-2H-quinoline-5-carboxylic acid is sourced from PubChem (CID 154799391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).