2-chloro-N-[2-[1-[[4-(4-fluorophenyl)phenyl]methyl]-1-hydroxypiperidin-1-ium-4-yl]-6-(trifluoromethyl)-3-pyridinyl]pyridine-4-carboxamide

C30H26ClF4N4O2+ — CID 88884842

About 2-chloro-N-[2-[1-[[4-(4-fluorophenyl)phenyl]methyl]-1-hydroxypiperidin-1-ium-4-yl]-6-(trifluoromethyl)-3-pyridinyl]pyridine-4-carboxamide

2-chloro-N-[2-[1-[[4-(4-fluorophenyl)phenyl]methyl]-1-hydroxypiperidin-1-ium-4-yl]-6-(trifluoromethyl)-3-pyridinyl]pyridine-4-carboxamide (PubChem CID 88884842) has the molecular formula C30H26ClF4N4O2+ and a molecular weight of 586.01 g/mol. Its IUPAC name is 2-chloro-N-[2-[1-[[4-(4-fluorophenyl)phenyl]methyl]-1-hydroxypiperidin-1-ium-4-yl]-6-(trifluoromethyl)-3-pyridinyl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-N-[2-[1-[[4-(4-fluorophenyl)phenyl]methyl]-1-hydroxypiperidin-1-ium-4-yl]-6-(trifluoromethyl)-3-pyridinyl]pyridine-4-carboxamide
• PubChem CID: 88884842
• Molecular Formula: C30H26ClF4N4O2+
• Molecular Weight: 586.01 g/mol
• Exact Mass: 585.17
• IUPAC Name: 2-chloro-N-[2-[1-[[4-(4-fluorophenyl)phenyl]methyl]-1-hydroxypiperidin-1-ium-4-yl]-6-(trifluoromethyl)-3-pyridinyl]pyridine-4-carboxamide
• SMILES: O=C(Nc1ccc(C(F)(F)F)nc1C1CC[N+](O)(Cc2ccc(-c3ccc(F)cc3)cc2)CC1)c1ccnc(Cl)c1
• InChI: InChI=1S/C30H25ClF4N4O2/c31-27-17-23(11-14-36-27)29(40)37-25-9-10-26(30(33,34)35)38-28(25)22-12-15-39(41,16-13-22)18-19-1-3-20(4-2-19)21-5-7-24(32)8-6-21/h1-11,14,17,22,41H,12-13,15-16,18H2/p+1
• InChIKey: MCXYDHKYNUJEHY-UHFFFAOYSA-O
• XLogP: 7.49
• TPSA: 75.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.01
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[1-[[4-(4-fluorophenyl)phenyl]methyl]-1-hydroxypiperidin-1-ium-4-yl]-6-(trifluoromethyl)-3-pyridinyl]pyridine-4-carboxamide?

The IUPAC name of 2-chloro-N-[2-[1-[[4-(4-fluorophenyl)phenyl]methyl]-1-hydroxypiperidin-1-ium-4-yl]-6-(trifluoromethyl)-3-pyridinyl]pyridine-4-carboxamide (CID 88884842) is 2-chloro-N-[2-[1-[[4-(4-fluorophenyl)phenyl]methyl]-1-hydroxypiperidin-1-ium-4-yl]-6-(trifluoromethyl)-3-pyridinyl]pyridine-4-carboxamide.

What is the SMILES notation for 2-chloro-N-[2-[1-[[4-(4-fluorophenyl)phenyl]methyl]-1-hydroxypiperidin-1-ium-4-yl]-6-(trifluoromethyl)-3-pyridinyl]pyridine-4-carboxamide?

The canonical SMILES for 2-chloro-N-[2-[1-[[4-(4-fluorophenyl)phenyl]methyl]-1-hydroxypiperidin-1-ium-4-yl]-6-(trifluoromethyl)-3-pyridinyl]pyridine-4-carboxamide is O=C(Nc1ccc(C(F)(F)F)nc1C1CC[N+](O)(Cc2ccc(-c3ccc(F)cc3)cc2)CC1)c1ccnc(Cl)c1.

What is the InChIKey of 2-chloro-N-[2-[1-[[4-(4-fluorophenyl)phenyl]methyl]-1-hydroxypiperidin-1-ium-4-yl]-6-(trifluoromethyl)-3-pyridinyl]pyridine-4-carboxamide?

The InChIKey is MCXYDHKYNUJEHY-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H25ClF4N4O2/c31-27-17-23(11-14-36-27)29(40)37-25-9-10-26(30(33,34)35)38-28(25)22-12-15-39(41,16-13-22)18-19-1-3-20(4-2-19)21-5-7-24(32)8-6-21/h1-11,14,17,22,41H,12-13,15-16,18H2/p+1.

What are the key properties of 2-chloro-N-[2-[1-[[4-(4-fluorophenyl)phenyl]methyl]-1-hydroxypiperidin-1-ium-4-yl]-6-(trifluoromethyl)-3-pyridinyl]pyridine-4-carboxamide?

2-chloro-N-[2-[1-[[4-(4-fluorophenyl)phenyl]methyl]-1-hydroxypiperidin-1-ium-4-yl]-6-(trifluoromethyl)-3-pyridinyl]pyridine-4-carboxamide has a molecular weight of 586.01 g/mol, XLogP of 7.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[2-[1-[[4-(4-fluorophenyl)phenyl]methyl]-1-hydroxypiperidin-1-ium-4-yl]-6-(trifluoromethyl)-3-pyridinyl]pyridine-4-carboxamide is sourced from PubChem (CID 88884842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).