3-[(3S)-1-(4-chlorophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butan-2-yl]benzamide

C27H27ClF3N3O3 — CID 163924092

About 3-[(3S)-1-(4-chlorophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butan-2-yl]benzamide

3-[(3S)-1-(4-chlorophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butan-2-yl]benzamide (PubChem CID 163924092) has the molecular formula C27H27ClF3N3O3 and a molecular weight of 533.98 g/mol. Its IUPAC name is 3-[(3S)-1-(4-chlorophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butan-2-yl]benzamide.

Molecular Properties

• Compound Name: 3-[(3S)-1-(4-chlorophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butan-2-yl]benzamide
• PubChem CID: 163924092
• Molecular Formula: C27H27ClF3N3O3
• Molecular Weight: 533.98 g/mol
• Exact Mass: 533.17
• IUPAC Name: 3-[(3S)-1-(4-chlorophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butan-2-yl]benzamide
• SMILES: C[C@H](NC(=O)C(C)(C)Oc1ccc(C(F)(F)F)cn1)C(Cc1ccc(Cl)cc1)c1cccc(C(N)=O)c1
• InChI: InChI=1S/C27H27ClF3N3O3/c1-16(34-25(36)26(2,3)37-23-12-9-20(15-33-23)27(29,30)31)22(13-17-7-10-21(28)11-8-17)18-5-4-6-19(14-18)24(32)35/h4-12,14-16,22H,13H2,1-3H3,(H2,32,35)(H,34,36)/t16-,22?/m0/s1
• InChIKey: RCYJUZXDOWUDCZ-CISYCMJJSA-N
• XLogP: 5.54
• TPSA: 94.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.98
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-(4-chlorophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butan-2-yl]benzamide?

The IUPAC name of 3-[(3S)-1-(4-chlorophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butan-2-yl]benzamide (CID 163924092) is 3-[(3S)-1-(4-chlorophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butan-2-yl]benzamide.

What is the SMILES notation for 3-[(3S)-1-(4-chlorophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butan-2-yl]benzamide?

The canonical SMILES for 3-[(3S)-1-(4-chlorophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butan-2-yl]benzamide is C[C@H](NC(=O)C(C)(C)Oc1ccc(C(F)(F)F)cn1)C(Cc1ccc(Cl)cc1)c1cccc(C(N)=O)c1.

What is the InChIKey of 3-[(3S)-1-(4-chlorophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butan-2-yl]benzamide?

The InChIKey is RCYJUZXDOWUDCZ-CISYCMJJSA-N. The full InChI is InChI=1S/C27H27ClF3N3O3/c1-16(34-25(36)26(2,3)37-23-12-9-20(15-33-23)27(29,30)31)22(13-17-7-10-21(28)11-8-17)18-5-4-6-19(14-18)24(32)35/h4-12,14-16,22H,13H2,1-3H3,(H2,32,35)(H,34,36)/t16-,22?/m0/s1.

What are the key properties of 3-[(3S)-1-(4-chlorophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butan-2-yl]benzamide?

3-[(3S)-1-(4-chlorophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butan-2-yl]benzamide has a molecular weight of 533.98 g/mol, XLogP of 5.54, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S)-1-(4-chlorophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butan-2-yl]benzamide is sourced from PubChem (CID 163924092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).