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

C25H23F3N2O3 — CID 147291454

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

3-[2-[(4R)-7-[N-methyl-4-(trifluoromethyl)anilino]-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid (PubChem CID 147291454) has the molecular formula C25H23F3N2O3 and a molecular weight of 456.46 g/mol. Its IUPAC name is 3-[2-[(4R)-7-[N-methyl-4-(trifluoromethyl)anilino]-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: 3-[2-[(4R)-7-[N-methyl-4-(trifluoromethyl)anilino]-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid
• PubChem CID: 147291454
• Molecular Formula: C25H23F3N2O3
• Molecular Weight: 456.46 g/mol
• Exact Mass: 456.17
• IUPAC Name: 3-[2-[(4R)-7-[N-methyl-4-(trifluoromethyl)anilino]-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid
• SMILES: CN(c1ccc(C(F)(F)F)cc1)c1ccc2c(c1)OCC[C@H]2CCc1cnccc1C(=O)O
• InChI: InChI=1S/C25H23F3N2O3/c1-30(19-6-4-18(5-7-19)25(26,27)28)20-8-9-21-16(11-13-33-23(21)14-20)2-3-17-15-29-12-10-22(17)24(31)32/h4-10,12,14-16H,2-3,11,13H2,1H3,(H,31,32)/t16-/m1/s1
• InChIKey: CUGQZQXCHHCYPR-MRXNPFEDSA-N
• XLogP: 6.07
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.46
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-[2-[(4R)-7-[N-methyl-4-(trifluoromethyl)anilino]-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid (CID 147291454) is 3-[2-[(4R)-7-[N-methyl-4-(trifluoromethyl)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-(trifluoromethyl)anilino]-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid?

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

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

The InChIKey is CUGQZQXCHHCYPR-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H23F3N2O3/c1-30(19-6-4-18(5-7-19)25(26,27)28)20-8-9-21-16(11-13-33-23(21)14-20)2-3-17-15-29-12-10-22(17)24(31)32/h4-10,12,14-16H,2-3,11,13H2,1H3,(H,31,32)/t16-/m1/s1.

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

3-[2-[(4R)-7-[N-methyl-4-(trifluoromethyl)anilino]-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid has a molecular weight of 456.46 g/mol, XLogP of 6.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(4R)-7-[N-methyl-4-(trifluoromethyl)anilino]-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 147291454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).