(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-octyl-4-[[4-(trifluoromethyl)anilino]methyl]triazolidin-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide

C30H49F3N6O3 — CID 167091929

About (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-octyl-4-[[4-(trifluoromethyl)anilino]methyl]triazolidin-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-octyl-4-[[4-(trifluoromethyl)anilino]methyl]triazolidin-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide (PubChem CID 167091929) has the molecular formula C30H49F3N6O3 and a molecular weight of 598.76 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-octyl-4-[[4-(trifluoromethyl)anilino]methyl]triazolidin-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-octyl-4-[[4-(trifluoromethyl)anilino]methyl]triazolidin-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
• PubChem CID: 167091929
• Molecular Formula: C30H49F3N6O3
• Molecular Weight: 598.76 g/mol
• Exact Mass: 598.38
• IUPAC Name: (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-octyl-4-[[4-(trifluoromethyl)anilino]methyl]triazolidin-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
• SMILES: CCCCCCCCN1NN([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NC)C(C)(C)C)CC1CNc1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C30H49F3N6O3/c1-6-7-8-9-10-11-16-38-23(18-35-22-14-12-21(13-15-22)30(31,32)33)19-39(36-38)26(29(2,3)4)28(42)37-20-24(40)17-25(37)27(41)34-5/h12-15,23-26,35-36,40H,6-11,16-20H2,1-5H3,(H,34,41)/t23?,24-,25+,26-/m1/s1
• InChIKey: IVHDFSPDVPXANL-SBZWWDHJSA-N
• XLogP: 4.01
• TPSA: 100.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.76
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-octyl-4-[[4-(trifluoromethyl)anilino]methyl]triazolidin-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-octyl-4-[[4-(trifluoromethyl)anilino]methyl]triazolidin-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide (CID 167091929) is (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-octyl-4-[[4-(trifluoromethyl)anilino]methyl]triazolidin-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-octyl-4-[[4-(trifluoromethyl)anilino]methyl]triazolidin-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-octyl-4-[[4-(trifluoromethyl)anilino]methyl]triazolidin-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide is CCCCCCCCN1NN([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NC)C(C)(C)C)CC1CNc1ccc(C(F)(F)F)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-octyl-4-[[4-(trifluoromethyl)anilino]methyl]triazolidin-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide?

The InChIKey is IVHDFSPDVPXANL-SBZWWDHJSA-N. The full InChI is InChI=1S/C30H49F3N6O3/c1-6-7-8-9-10-11-16-38-23(18-35-22-14-12-21(13-15-22)30(31,32)33)19-39(36-38)26(29(2,3)4)28(42)37-20-24(40)17-25(37)27(41)34-5/h12-15,23-26,35-36,40H,6-11,16-20H2,1-5H3,(H,34,41)/t23?,24-,25+,26-/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-octyl-4-[[4-(trifluoromethyl)anilino]methyl]triazolidin-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-octyl-4-[[4-(trifluoromethyl)anilino]methyl]triazolidin-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide has a molecular weight of 598.76 g/mol, XLogP of 4.01, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-octyl-4-[[4-(trifluoromethyl)anilino]methyl]triazolidin-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 167091929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).