2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-(4-oxidomorpholin-4-ium-4-yl)-3-pyridinyl]propanamide

C29H29F6N3O3 — CID 10210376

About 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-(4-oxidomorpholin-4-ium-4-yl)-3-pyridinyl]propanamide

2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-(4-oxidomorpholin-4-ium-4-yl)-3-pyridinyl]propanamide (PubChem CID 10210376) has the molecular formula C29H29F6N3O3 and a molecular weight of 581.56 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-(4-oxidomorpholin-4-ium-4-yl)-3-pyridinyl]propanamide.

Molecular Properties

• Compound Name: 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-(4-oxidomorpholin-4-ium-4-yl)-3-pyridinyl]propanamide
• PubChem CID: 10210376
• Molecular Formula: C29H29F6N3O3
• Molecular Weight: 581.56 g/mol
• Exact Mass: 581.21
• IUPAC Name: 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-(4-oxidomorpholin-4-ium-4-yl)-3-pyridinyl]propanamide
• SMILES: Cc1ccccc1-c1cc([N+]2([O-])CCOCC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C29H29F6N3O3/c1-18-7-5-6-8-22(18)23-16-25(38(40)9-11-41-12-10-38)36-17-24(23)37(4)26(39)27(2,3)19-13-20(28(30,31)32)15-21(14-19)29(33,34)35/h5-8,13-17H,9-12H2,1-4H3
• InChIKey: ZTYZTYFDANDOFP-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 65.49 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.56
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-(4-oxidomorpholin-4-ium-4-yl)-3-pyridinyl]propanamide?

The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-(4-oxidomorpholin-4-ium-4-yl)-3-pyridinyl]propanamide (CID 10210376) is 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-(4-oxidomorpholin-4-ium-4-yl)-3-pyridinyl]propanamide.

What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-(4-oxidomorpholin-4-ium-4-yl)-3-pyridinyl]propanamide?

The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-(4-oxidomorpholin-4-ium-4-yl)-3-pyridinyl]propanamide is Cc1ccccc1-c1cc([N+]2([O-])CCOCC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-(4-oxidomorpholin-4-ium-4-yl)-3-pyridinyl]propanamide?

The InChIKey is ZTYZTYFDANDOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F6N3O3/c1-18-7-5-6-8-22(18)23-16-25(38(40)9-11-41-12-10-38)36-17-24(23)37(4)26(39)27(2,3)19-13-20(28(30,31)32)15-21(14-19)29(33,34)35/h5-8,13-17H,9-12H2,1-4H3.

What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-(4-oxidomorpholin-4-ium-4-yl)-3-pyridinyl]propanamide?

2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-(4-oxidomorpholin-4-ium-4-yl)-3-pyridinyl]propanamide has a molecular weight of 581.56 g/mol, XLogP of 6.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-(4-oxidomorpholin-4-ium-4-yl)-3-pyridinyl]propanamide is sourced from PubChem (CID 10210376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).