N-[(2S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)-3-fluorobutan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide

C27H24ClF4N3O2 — CID 11756895

About N-[(2S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)-3-fluorobutan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide

N-[(2S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)-3-fluorobutan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide (PubChem CID 11756895) has the molecular formula C27H24ClF4N3O2 and a molecular weight of 533.95 g/mol. Its IUPAC name is N-[(2S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)-3-fluorobutan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide.

Molecular Properties

• Compound Name: N-[(2S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)-3-fluorobutan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide
• PubChem CID: 11756895
• Molecular Formula: C27H24ClF4N3O2
• Molecular Weight: 533.95 g/mol
• Exact Mass: 533.15
• IUPAC Name: N-[(2S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)-3-fluorobutan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide
• SMILES: C[C@H](NC(=O)C(C)(C)Oc1ccc(C(F)(F)F)cn1)C(F)(Cc1ccc(Cl)cc1)c1cccc(C#N)c1
• InChI: InChI=1S/C27H24ClF4N3O2/c1-17(35-24(36)25(2,3)37-23-12-9-21(16-34-23)27(30,31)32)26(29,14-18-7-10-22(28)11-8-18)20-6-4-5-19(13-20)15-33/h4-13,16-17H,14H2,1-3H3,(H,35,36)/t17-,26?/m0/s1
• InChIKey: RUALLBCCGFDWEA-WFFHQLTOSA-N
• XLogP: 6.40
• TPSA: 75.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.95
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)-3-fluorobutan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide?

The IUPAC name of N-[(2S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)-3-fluorobutan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide (CID 11756895) is N-[(2S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)-3-fluorobutan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide.

What is the SMILES notation for N-[(2S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)-3-fluorobutan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide?

The canonical SMILES for N-[(2S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)-3-fluorobutan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide is C[C@H](NC(=O)C(C)(C)Oc1ccc(C(F)(F)F)cn1)C(F)(Cc1ccc(Cl)cc1)c1cccc(C#N)c1.

What is the InChIKey of N-[(2S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)-3-fluorobutan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide?

The InChIKey is RUALLBCCGFDWEA-WFFHQLTOSA-N. The full InChI is InChI=1S/C27H24ClF4N3O2/c1-17(35-24(36)25(2,3)37-23-12-9-21(16-34-23)27(30,31)32)26(29,14-18-7-10-22(28)11-8-18)20-6-4-5-19(13-20)15-33/h4-13,16-17H,14H2,1-3H3,(H,35,36)/t17-,26?/m0/s1.

What are the key properties of N-[(2S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)-3-fluorobutan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide?

N-[(2S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)-3-fluorobutan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide has a molecular weight of 533.95 g/mol, XLogP of 6.40, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)-3-fluorobutan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide is sourced from PubChem (CID 11756895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).