3-[2-[(4R)-7-[N-methyl-4-(2,2,2-trifluoroethoxy)anilino]-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid

C26H25F3N2O4 — CID 146904046

About 3-[2-[(4R)-7-[N-methyl-4-(2,2,2-trifluoroethoxy)anilino]-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid

3-[2-[(4R)-7-[N-methyl-4-(2,2,2-trifluoroethoxy)anilino]-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid (PubChem CID 146904046) has the molecular formula C26H25F3N2O4 and a molecular weight of 486.49 g/mol. Its IUPAC name is 3-[2-[(4R)-7-[N-methyl-4-(2,2,2-trifluoroethoxy)anilino]-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: 3-[2-[(4R)-7-[N-methyl-4-(2,2,2-trifluoroethoxy)anilino]-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid
• PubChem CID: 146904046
• Molecular Formula: C26H25F3N2O4
• Molecular Weight: 486.49 g/mol
• Exact Mass: 486.18
• IUPAC Name: 3-[2-[(4R)-7-[N-methyl-4-(2,2,2-trifluoroethoxy)anilino]-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid
• SMILES: CN(c1ccc(OCC(F)(F)F)cc1)c1ccc2c(c1)OCC[C@H]2CCc1cnccc1C(=O)O
• InChI: InChI=1S/C26H25F3N2O4/c1-31(19-4-7-21(8-5-19)35-16-26(27,28)29)20-6-9-22-17(11-13-34-24(22)14-20)2-3-18-15-30-12-10-23(18)25(32)33/h4-10,12,14-15,17H,2-3,11,13,16H2,1H3,(H,32,33)/t17-/m1/s1
• InChIKey: AAAIFYBOEUGROS-QGZVFWFLSA-N
• XLogP: 5.99
• TPSA: 71.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.49
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4R)-7-[N-methyl-4-(2,2,2-trifluoroethoxy)anilino]-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid?

The IUPAC name of 3-[2-[(4R)-7-[N-methyl-4-(2,2,2-trifluoroethoxy)anilino]-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid (CID 146904046) is 3-[2-[(4R)-7-[N-methyl-4-(2,2,2-trifluoroethoxy)anilino]-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid.

What is the SMILES notation for 3-[2-[(4R)-7-[N-methyl-4-(2,2,2-trifluoroethoxy)anilino]-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid?

The canonical SMILES for 3-[2-[(4R)-7-[N-methyl-4-(2,2,2-trifluoroethoxy)anilino]-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid is CN(c1ccc(OCC(F)(F)F)cc1)c1ccc2c(c1)OCC[C@H]2CCc1cnccc1C(=O)O.

What is the InChIKey of 3-[2-[(4R)-7-[N-methyl-4-(2,2,2-trifluoroethoxy)anilino]-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid?

The InChIKey is AAAIFYBOEUGROS-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H25F3N2O4/c1-31(19-4-7-21(8-5-19)35-16-26(27,28)29)20-6-9-22-17(11-13-34-24(22)14-20)2-3-18-15-30-12-10-23(18)25(32)33/h4-10,12,14-15,17H,2-3,11,13,16H2,1H3,(H,32,33)/t17-/m1/s1.

What are the key properties of 3-[2-[(4R)-7-[N-methyl-4-(2,2,2-trifluoroethoxy)anilino]-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid?

3-[2-[(4R)-7-[N-methyl-4-(2,2,2-trifluoroethoxy)anilino]-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid has a molecular weight of 486.49 g/mol, XLogP of 5.99, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(4R)-7-[N-methyl-4-(2,2,2-trifluoroethoxy)anilino]-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 146904046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).