N-[1-[(4-cyanophenyl)methyl]-1-methylpiperidin-1-ium-4-yl]-2-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]oxy-1,3-thiazole-5-carboxamide

C31H35F3N5O2S+ — CID 123787559

About N-[1-[(4-cyanophenyl)methyl]-1-methylpiperidin-1-ium-4-yl]-2-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]oxy-1,3-thiazole-5-carboxamide

N-[1-[(4-cyanophenyl)methyl]-1-methylpiperidin-1-ium-4-yl]-2-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]oxy-1,3-thiazole-5-carboxamide (PubChem CID 123787559) has the molecular formula C31H35F3N5O2S+ and a molecular weight of 598.72 g/mol. Its IUPAC name is N-[1-[(4-cyanophenyl)methyl]-1-methylpiperidin-1-ium-4-yl]-2-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]oxy-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(4-cyanophenyl)methyl]-1-methylpiperidin-1-ium-4-yl]-2-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]oxy-1,3-thiazole-5-carboxamide
• PubChem CID: 123787559
• Molecular Formula: C31H35F3N5O2S+
• Molecular Weight: 598.72 g/mol
• Exact Mass: 598.25
• IUPAC Name: N-[1-[(4-cyanophenyl)methyl]-1-methylpiperidin-1-ium-4-yl]-2-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]oxy-1,3-thiazole-5-carboxamide
• SMILES: C[N+]1(Cc2ccc(C#N)cc2)CCC(NC(=O)c2cnc(OC3CCN(Cc4ccc(C(F)(F)F)cc4)CC3)s2)CC1
• InChI: InChI=1S/C31H34F3N5O2S/c1-39(21-24-4-2-22(18-35)3-5-24)16-12-26(13-17-39)37-29(40)28-19-36-30(42-28)41-27-10-14-38(15-11-27)20-23-6-8-25(9-7-23)31(32,33)34/h2-9,19,26-27H,10-17,20-21H2,1H3/p+1
• InChIKey: WWRBPLUBDFMHGW-UHFFFAOYSA-O
• XLogP: 5.62
• TPSA: 78.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.72
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-cyanophenyl)methyl]-1-methylpiperidin-1-ium-4-yl]-2-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]oxy-1,3-thiazole-5-carboxamide?

The IUPAC name of N-[1-[(4-cyanophenyl)methyl]-1-methylpiperidin-1-ium-4-yl]-2-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]oxy-1,3-thiazole-5-carboxamide (CID 123787559) is N-[1-[(4-cyanophenyl)methyl]-1-methylpiperidin-1-ium-4-yl]-2-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]oxy-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-[1-[(4-cyanophenyl)methyl]-1-methylpiperidin-1-ium-4-yl]-2-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]oxy-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-[1-[(4-cyanophenyl)methyl]-1-methylpiperidin-1-ium-4-yl]-2-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]oxy-1,3-thiazole-5-carboxamide is C[N+]1(Cc2ccc(C#N)cc2)CCC(NC(=O)c2cnc(OC3CCN(Cc4ccc(C(F)(F)F)cc4)CC3)s2)CC1.

What is the InChIKey of N-[1-[(4-cyanophenyl)methyl]-1-methylpiperidin-1-ium-4-yl]-2-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]oxy-1,3-thiazole-5-carboxamide?

The InChIKey is WWRBPLUBDFMHGW-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H34F3N5O2S/c1-39(21-24-4-2-22(18-35)3-5-24)16-12-26(13-17-39)37-29(40)28-19-36-30(42-28)41-27-10-14-38(15-11-27)20-23-6-8-25(9-7-23)31(32,33)34/h2-9,19,26-27H,10-17,20-21H2,1H3/p+1.

What are the key properties of N-[1-[(4-cyanophenyl)methyl]-1-methylpiperidin-1-ium-4-yl]-2-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]oxy-1,3-thiazole-5-carboxamide?

N-[1-[(4-cyanophenyl)methyl]-1-methylpiperidin-1-ium-4-yl]-2-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]oxy-1,3-thiazole-5-carboxamide has a molecular weight of 598.72 g/mol, XLogP of 5.62, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(4-cyanophenyl)methyl]-1-methylpiperidin-1-ium-4-yl]-2-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]oxy-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 123787559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).