2-[4-[5-chloro-2-[3-methyl-4-(trifluoromethyl)-2H-triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-[2-(trifluoromethyl)quinoxalin-6-yl]butanamide

C29H24ClF6N7O3 — CID 162598096

About 2-[4-[5-chloro-2-[3-methyl-4-(trifluoromethyl)-2H-triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-[2-(trifluoromethyl)quinoxalin-6-yl]butanamide

2-[4-[5-chloro-2-[3-methyl-4-(trifluoromethyl)-2H-triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-[2-(trifluoromethyl)quinoxalin-6-yl]butanamide (PubChem CID 162598096) has the molecular formula C29H24ClF6N7O3 and a molecular weight of 668.00 g/mol. Its IUPAC name is 2-[4-[5-chloro-2-[3-methyl-4-(trifluoromethyl)-2H-triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-[2-(trifluoromethyl)quinoxalin-6-yl]butanamide.

Molecular Properties

• Compound Name: 2-[4-[5-chloro-2-[3-methyl-4-(trifluoromethyl)-2H-triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-[2-(trifluoromethyl)quinoxalin-6-yl]butanamide
• PubChem CID: 162598096
• Molecular Formula: C29H24ClF6N7O3
• Molecular Weight: 668.00 g/mol
• Exact Mass: 667.15
• IUPAC Name: 2-[4-[5-chloro-2-[3-methyl-4-(trifluoromethyl)-2H-triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-[2-(trifluoromethyl)quinoxalin-6-yl]butanamide
• SMILES: CCC(C(=O)Nc1ccc2nc(C(F)(F)F)cnc2c1)n1cc(OC)c(-c2cc(Cl)ccc2N2C=C(C(F)(F)F)N(C)N2)cc1=O
• InChI: InChI=1S/C29H24ClF6N7O3/c1-4-21(27(45)38-16-6-7-19-20(10-16)37-12-24(39-19)28(31,32)33)42-13-23(46-3)18(11-26(42)44)17-9-15(30)5-8-22(17)43-14-25(29(34,35)36)41(2)40-43/h5-14,21,40H,4H2,1-3H3,(H,38,45)
• InChIKey: MOHBTZIAABVDEO-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 104.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.00
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-chloro-2-[3-methyl-4-(trifluoromethyl)-2H-triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-[2-(trifluoromethyl)quinoxalin-6-yl]butanamide?

The IUPAC name of 2-[4-[5-chloro-2-[3-methyl-4-(trifluoromethyl)-2H-triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-[2-(trifluoromethyl)quinoxalin-6-yl]butanamide (CID 162598096) is 2-[4-[5-chloro-2-[3-methyl-4-(trifluoromethyl)-2H-triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-[2-(trifluoromethyl)quinoxalin-6-yl]butanamide.

What is the SMILES notation for 2-[4-[5-chloro-2-[3-methyl-4-(trifluoromethyl)-2H-triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-[2-(trifluoromethyl)quinoxalin-6-yl]butanamide?

The canonical SMILES for 2-[4-[5-chloro-2-[3-methyl-4-(trifluoromethyl)-2H-triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-[2-(trifluoromethyl)quinoxalin-6-yl]butanamide is CCC(C(=O)Nc1ccc2nc(C(F)(F)F)cnc2c1)n1cc(OC)c(-c2cc(Cl)ccc2N2C=C(C(F)(F)F)N(C)N2)cc1=O.

What is the InChIKey of 2-[4-[5-chloro-2-[3-methyl-4-(trifluoromethyl)-2H-triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-[2-(trifluoromethyl)quinoxalin-6-yl]butanamide?

The InChIKey is MOHBTZIAABVDEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClF6N7O3/c1-4-21(27(45)38-16-6-7-19-20(10-16)37-12-24(39-19)28(31,32)33)42-13-23(46-3)18(11-26(42)44)17-9-15(30)5-8-22(17)43-14-25(29(34,35)36)41(2)40-43/h5-14,21,40H,4H2,1-3H3,(H,38,45).

What are the key properties of 2-[4-[5-chloro-2-[3-methyl-4-(trifluoromethyl)-2H-triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-[2-(trifluoromethyl)quinoxalin-6-yl]butanamide?

2-[4-[5-chloro-2-[3-methyl-4-(trifluoromethyl)-2H-triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-[2-(trifluoromethyl)quinoxalin-6-yl]butanamide has a molecular weight of 668.00 g/mol, XLogP of 6.30, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[5-chloro-2-[3-methyl-4-(trifluoromethyl)-2H-triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-[2-(trifluoromethyl)quinoxalin-6-yl]butanamide is sourced from PubChem (CID 162598096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).