6-chloro-N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-4-(trifluoromethyl)pyridine-3-carboxamide

C21H21Cl3F3N3O3 — CID 86611245

About 6-chloro-N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-4-(trifluoromethyl)pyridine-3-carboxamide

6-chloro-N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-4-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 86611245) has the molecular formula C21H21Cl3F3N3O3 and a molecular weight of 526.77 g/mol. Its IUPAC name is 6-chloro-N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-4-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-4-(trifluoromethyl)pyridine-3-carboxamide
• PubChem CID: 86611245
• Molecular Formula: C21H21Cl3F3N3O3
• Molecular Weight: 526.77 g/mol
• Exact Mass: 525.06
• IUPAC Name: 6-chloro-N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-4-(trifluoromethyl)pyridine-3-carboxamide
• SMILES: O=C(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1cnc(Cl)cc1C(F)(F)F
• InChI: InChI=1S/C21H21Cl3F3N3O3/c22-17-2-1-14(7-18(17)23)33-13-3-5-30(6-4-13)11-12(31)9-29-20(32)15-10-28-19(24)8-16(15)21(25,26)27/h1-2,7-8,10,12-13,31H,3-6,9,11H2,(H,29,32)/t12-/m1/s1
• InChIKey: HQXYKTHPURXFSI-GFCCVEGCSA-N
• XLogP: 4.69
• TPSA: 74.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.77
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 6-chloro-N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-4-(trifluoromethyl)pyridine-3-carboxamide (CID 86611245) is 6-chloro-N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-4-(trifluoromethyl)pyridine-3-carboxamide.

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

The canonical SMILES for 6-chloro-N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-4-(trifluoromethyl)pyridine-3-carboxamide is O=C(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1cnc(Cl)cc1C(F)(F)F.

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

The InChIKey is HQXYKTHPURXFSI-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H21Cl3F3N3O3/c22-17-2-1-14(7-18(17)23)33-13-3-5-30(6-4-13)11-12(31)9-29-20(32)15-10-28-19(24)8-16(15)21(25,26)27/h1-2,7-8,10,12-13,31H,3-6,9,11H2,(H,29,32)/t12-/m1/s1.

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

6-chloro-N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-4-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 526.77 g/mol, XLogP of 4.69, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-4-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 86611245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).