6-chloro-3-(methylamino)-N-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]pyridine-2-carboxamide

C27H29ClF3N3O2 — CID 91029985

About 6-chloro-3-(methylamino)-N-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]pyridine-2-carboxamide

6-chloro-3-(methylamino)-N-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]pyridine-2-carboxamide (PubChem CID 91029985) has the molecular formula C27H29ClF3N3O2 and a molecular weight of 520.00 g/mol. Its IUPAC name is 6-chloro-3-(methylamino)-N-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-3-(methylamino)-N-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]pyridine-2-carboxamide
• PubChem CID: 91029985
• Molecular Formula: C27H29ClF3N3O2
• Molecular Weight: 520.00 g/mol
• Exact Mass: 519.19
• IUPAC Name: 6-chloro-3-(methylamino)-N-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]pyridine-2-carboxamide
• SMILES: CNc1ccc(Cl)nc1C(=O)N(CCc1cccc(C(F)(F)F)c1)Cc1ccc(OC(C)(C)C)cc1
• InChI: InChI=1S/C27H29ClF3N3O2/c1-26(2,3)36-21-10-8-19(9-11-21)17-34(25(35)24-22(32-4)12-13-23(28)33-24)15-14-18-6-5-7-20(16-18)27(29,30)31/h5-13,16,32H,14-15,17H2,1-4H3
• InChIKey: WORJUZAKOZWWBE-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 54.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.00
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(methylamino)-N-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]pyridine-2-carboxamide?

The IUPAC name of 6-chloro-3-(methylamino)-N-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]pyridine-2-carboxamide (CID 91029985) is 6-chloro-3-(methylamino)-N-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]pyridine-2-carboxamide.

What is the SMILES notation for 6-chloro-3-(methylamino)-N-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]pyridine-2-carboxamide?

The canonical SMILES for 6-chloro-3-(methylamino)-N-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]pyridine-2-carboxamide is CNc1ccc(Cl)nc1C(=O)N(CCc1cccc(C(F)(F)F)c1)Cc1ccc(OC(C)(C)C)cc1.

What is the InChIKey of 6-chloro-3-(methylamino)-N-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]pyridine-2-carboxamide?

The InChIKey is WORJUZAKOZWWBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClF3N3O2/c1-26(2,3)36-21-10-8-19(9-11-21)17-34(25(35)24-22(32-4)12-13-23(28)33-24)15-14-18-6-5-7-20(16-18)27(29,30)31/h5-13,16,32H,14-15,17H2,1-4H3.

What are the key properties of 6-chloro-3-(methylamino)-N-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]pyridine-2-carboxamide?

6-chloro-3-(methylamino)-N-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]pyridine-2-carboxamide has a molecular weight of 520.00 g/mol, XLogP of 6.86, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-(methylamino)-N-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]pyridine-2-carboxamide is sourced from PubChem (CID 91029985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).