N-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(5-methyl-1,2,4-triazol-1-yl)quinolin-8-yl]oxymethyl]phenyl]propyl]-2-(trifluoromethoxy)acetamide

C26H24ClF4N5O3 — CID 154623278

About N-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(5-methyl-1,2,4-triazol-1-yl)quinolin-8-yl]oxymethyl]phenyl]propyl]-2-(trifluoromethoxy)acetamide

N-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(5-methyl-1,2,4-triazol-1-yl)quinolin-8-yl]oxymethyl]phenyl]propyl]-2-(trifluoromethoxy)acetamide (PubChem CID 154623278) has the molecular formula C26H24ClF4N5O3 and a molecular weight of 565.96 g/mol. Its IUPAC name is N-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(5-methyl-1,2,4-triazol-1-yl)quinolin-8-yl]oxymethyl]phenyl]propyl]-2-(trifluoromethoxy)acetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(5-methyl-1,2,4-triazol-1-yl)quinolin-8-yl]oxymethyl]phenyl]propyl]-2-(trifluoromethoxy)acetamide
• PubChem CID: 154623278
• Molecular Formula: C26H24ClF4N5O3
• Molecular Weight: 565.96 g/mol
• Exact Mass: 565.15
• IUPAC Name: N-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(5-methyl-1,2,4-triazol-1-yl)quinolin-8-yl]oxymethyl]phenyl]propyl]-2-(trifluoromethoxy)acetamide
• SMILES: CC[C@H](NC(=O)COC(F)(F)F)c1cc(F)cc(Cl)c1COc1cccc2c(-n3ncnc3C)cc(C)nc12
• InChI: InChI=1S/C26H24ClF4N5O3/c1-4-21(35-24(37)12-39-26(29,30)31)18-9-16(28)10-20(27)19(18)11-38-23-7-5-6-17-22(8-14(2)34-25(17)23)36-15(3)32-13-33-36/h5-10,13,21H,4,11-12H2,1-3H3,(H,35,37)/t21-/m0/s1
• InChIKey: QOLPZARMNDVAJI-NRFANRHFSA-N
• XLogP: 5.91
• TPSA: 91.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.96
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(5-methyl-1,2,4-triazol-1-yl)quinolin-8-yl]oxymethyl]phenyl]propyl]-2-(trifluoromethoxy)acetamide?

The IUPAC name of N-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(5-methyl-1,2,4-triazol-1-yl)quinolin-8-yl]oxymethyl]phenyl]propyl]-2-(trifluoromethoxy)acetamide (CID 154623278) is N-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(5-methyl-1,2,4-triazol-1-yl)quinolin-8-yl]oxymethyl]phenyl]propyl]-2-(trifluoromethoxy)acetamide.

What is the SMILES notation for N-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(5-methyl-1,2,4-triazol-1-yl)quinolin-8-yl]oxymethyl]phenyl]propyl]-2-(trifluoromethoxy)acetamide?

The canonical SMILES for N-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(5-methyl-1,2,4-triazol-1-yl)quinolin-8-yl]oxymethyl]phenyl]propyl]-2-(trifluoromethoxy)acetamide is CC[C@H](NC(=O)COC(F)(F)F)c1cc(F)cc(Cl)c1COc1cccc2c(-n3ncnc3C)cc(C)nc12.

What is the InChIKey of N-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(5-methyl-1,2,4-triazol-1-yl)quinolin-8-yl]oxymethyl]phenyl]propyl]-2-(trifluoromethoxy)acetamide?

The InChIKey is QOLPZARMNDVAJI-NRFANRHFSA-N. The full InChI is InChI=1S/C26H24ClF4N5O3/c1-4-21(35-24(37)12-39-26(29,30)31)18-9-16(28)10-20(27)19(18)11-38-23-7-5-6-17-22(8-14(2)34-25(17)23)36-15(3)32-13-33-36/h5-10,13,21H,4,11-12H2,1-3H3,(H,35,37)/t21-/m0/s1.

What are the key properties of N-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(5-methyl-1,2,4-triazol-1-yl)quinolin-8-yl]oxymethyl]phenyl]propyl]-2-(trifluoromethoxy)acetamide?

N-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(5-methyl-1,2,4-triazol-1-yl)quinolin-8-yl]oxymethyl]phenyl]propyl]-2-(trifluoromethoxy)acetamide has a molecular weight of 565.96 g/mol, XLogP of 5.91, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(5-methyl-1,2,4-triazol-1-yl)quinolin-8-yl]oxymethyl]phenyl]propyl]-2-(trifluoromethoxy)acetamide is sourced from PubChem (CID 154623278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).