N-[2-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]propoxy]-1-[5-(trifluoromethyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-4-carboxamide

C21H21F6N5O3 — CID 171478241

About N-[2-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]propoxy]-1-[5-(trifluoromethyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-4-carboxamide

N-[2-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]propoxy]-1-[5-(trifluoromethyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-4-carboxamide (PubChem CID 171478241) has the molecular formula C21H21F6N5O3 and a molecular weight of 505.42 g/mol. Its IUPAC name is N-[2-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]propoxy]-1-[5-(trifluoromethyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]propoxy]-1-[5-(trifluoromethyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-4-carboxamide
• PubChem CID: 171478241
• Molecular Formula: C21H21F6N5O3
• Molecular Weight: 505.42 g/mol
• Exact Mass: 505.15
• IUPAC Name: N-[2-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]propoxy]-1-[5-(trifluoromethyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-4-carboxamide
• SMILES: COc1ncc(C(C)CONC(=O)C2=CCN(c3ncc(C(F)(F)F)cn3)CC2)cc1C(F)(F)F
• InChI: InChI=1S/C21H21F6N5O3/c1-12(14-7-16(21(25,26)27)18(34-2)28-8-14)11-35-31-17(33)13-3-5-32(6-4-13)19-29-9-15(10-30-19)20(22,23)24/h3,7-10,12H,4-6,11H2,1-2H3,(H,31,33)
• InChIKey: AQRJDIFIQOVZPD-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 89.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.42
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]propoxy]-1-[5-(trifluoromethyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-4-carboxamide?

The IUPAC name of N-[2-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]propoxy]-1-[5-(trifluoromethyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-4-carboxamide (CID 171478241) is N-[2-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]propoxy]-1-[5-(trifluoromethyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-4-carboxamide.

What is the SMILES notation for N-[2-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]propoxy]-1-[5-(trifluoromethyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-4-carboxamide?

The canonical SMILES for N-[2-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]propoxy]-1-[5-(trifluoromethyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-4-carboxamide is COc1ncc(C(C)CONC(=O)C2=CCN(c3ncc(C(F)(F)F)cn3)CC2)cc1C(F)(F)F.

What is the InChIKey of N-[2-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]propoxy]-1-[5-(trifluoromethyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-4-carboxamide?

The InChIKey is AQRJDIFIQOVZPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F6N5O3/c1-12(14-7-16(21(25,26)27)18(34-2)28-8-14)11-35-31-17(33)13-3-5-32(6-4-13)19-29-9-15(10-30-19)20(22,23)24/h3,7-10,12H,4-6,11H2,1-2H3,(H,31,33).

What are the key properties of N-[2-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]propoxy]-1-[5-(trifluoromethyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-4-carboxamide?

N-[2-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]propoxy]-1-[5-(trifluoromethyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-4-carboxamide has a molecular weight of 505.42 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]propoxy]-1-[5-(trifluoromethyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-4-carboxamide is sourced from PubChem (CID 171478241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).