N-[3-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-6-(methylsulfanylamino)-4-(trifluoromethyl)pyridine-3-carboxamide

C24H31F3N4O3S — CID 163918830

About N-[3-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-6-(methylsulfanylamino)-4-(trifluoromethyl)pyridine-3-carboxamide

N-[3-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-6-(methylsulfanylamino)-4-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 163918830) has the molecular formula C24H31F3N4O3S and a molecular weight of 512.60 g/mol. Its IUPAC name is N-[3-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-6-(methylsulfanylamino)-4-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-6-(methylsulfanylamino)-4-(trifluoromethyl)pyridine-3-carboxamide
• PubChem CID: 163918830
• Molecular Formula: C24H31F3N4O3S
• Molecular Weight: 512.60 g/mol
• Exact Mass: 512.21
• IUPAC Name: N-[3-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-6-(methylsulfanylamino)-4-(trifluoromethyl)pyridine-3-carboxamide
• SMILES: CSNc1cc(C(F)(F)F)c(C(=O)NCC(O)CN2CCC(Oc3ccc(C)c(C)c3)CC2)cn1
• InChI: InChI=1S/C24H31F3N4O3S/c1-15-4-5-19(10-16(15)2)34-18-6-8-31(9-7-18)14-17(32)12-29-23(33)20-13-28-22(30-35-3)11-21(20)24(25,26)27/h4-5,10-11,13,17-18,32H,6-9,12,14H2,1-3H3,(H,28,30)(H,29,33)
• InChIKey: QYQMEAXYAOGRSQ-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 86.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.60
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-6-(methylsulfanylamino)-4-(trifluoromethyl)pyridine-3-carboxamide?

The IUPAC name of N-[3-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-6-(methylsulfanylamino)-4-(trifluoromethyl)pyridine-3-carboxamide (CID 163918830) is N-[3-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-6-(methylsulfanylamino)-4-(trifluoromethyl)pyridine-3-carboxamide.

What is the SMILES notation for N-[3-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-6-(methylsulfanylamino)-4-(trifluoromethyl)pyridine-3-carboxamide?

The canonical SMILES for N-[3-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-6-(methylsulfanylamino)-4-(trifluoromethyl)pyridine-3-carboxamide is CSNc1cc(C(F)(F)F)c(C(=O)NCC(O)CN2CCC(Oc3ccc(C)c(C)c3)CC2)cn1.

What is the InChIKey of N-[3-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-6-(methylsulfanylamino)-4-(trifluoromethyl)pyridine-3-carboxamide?

The InChIKey is QYQMEAXYAOGRSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F3N4O3S/c1-15-4-5-19(10-16(15)2)34-18-6-8-31(9-7-18)14-17(32)12-29-23(33)20-13-28-22(30-35-3)11-21(20)24(25,26)27/h4-5,10-11,13,17-18,32H,6-9,12,14H2,1-3H3,(H,28,30)(H,29,33).

What are the key properties of N-[3-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-6-(methylsulfanylamino)-4-(trifluoromethyl)pyridine-3-carboxamide?

N-[3-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-6-(methylsulfanylamino)-4-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 512.60 g/mol, XLogP of 4.04, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-6-(methylsulfanylamino)-4-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 163918830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).