methyl 2-[4-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]piperazine-1-carbonyl]cyclopentane-1-carboxylate

C29H29F3N4O5 — CID 66738337

About methyl 2-[4-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]piperazine-1-carbonyl]cyclopentane-1-carboxylate

methyl 2-[4-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]piperazine-1-carbonyl]cyclopentane-1-carboxylate (PubChem CID 66738337) has the molecular formula C29H29F3N4O5 and a molecular weight of 570.57 g/mol. Its IUPAC name is methyl 2-[4-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]piperazine-1-carbonyl]cyclopentane-1-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[4-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]piperazine-1-carbonyl]cyclopentane-1-carboxylate
• PubChem CID: 66738337
• Molecular Formula: C29H29F3N4O5
• Molecular Weight: 570.57 g/mol
• Exact Mass: 570.21
• IUPAC Name: methyl 2-[4-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]piperazine-1-carbonyl]cyclopentane-1-carboxylate
• SMILES: COC(=O)C1CCCC1C(=O)N1CCN(c2ccc(NC(=O)c3nc(-c4ccccc4)oc3C(F)(F)F)cc2)CC1
• InChI: InChI=1S/C29H29F3N4O5/c1-40-28(39)22-9-5-8-21(22)27(38)36-16-14-35(15-17-36)20-12-10-19(11-13-20)33-25(37)23-24(29(30,31)32)41-26(34-23)18-6-3-2-4-7-18/h2-4,6-7,10-13,21-22H,5,8-9,14-17H2,1H3,(H,33,37)
• InChIKey: AXKIHCKRKNTUON-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 104.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.57
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]piperazine-1-carbonyl]cyclopentane-1-carboxylate?

The IUPAC name of methyl 2-[4-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]piperazine-1-carbonyl]cyclopentane-1-carboxylate (CID 66738337) is methyl 2-[4-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]piperazine-1-carbonyl]cyclopentane-1-carboxylate.

What is the SMILES notation for methyl 2-[4-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]piperazine-1-carbonyl]cyclopentane-1-carboxylate?

The canonical SMILES for methyl 2-[4-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]piperazine-1-carbonyl]cyclopentane-1-carboxylate is COC(=O)C1CCCC1C(=O)N1CCN(c2ccc(NC(=O)c3nc(-c4ccccc4)oc3C(F)(F)F)cc2)CC1.

What is the InChIKey of methyl 2-[4-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]piperazine-1-carbonyl]cyclopentane-1-carboxylate?

The InChIKey is AXKIHCKRKNTUON-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N4O5/c1-40-28(39)22-9-5-8-21(22)27(38)36-16-14-35(15-17-36)20-12-10-19(11-13-20)33-25(37)23-24(29(30,31)32)41-26(34-23)18-6-3-2-4-7-18/h2-4,6-7,10-13,21-22H,5,8-9,14-17H2,1H3,(H,33,37).

What are the key properties of methyl 2-[4-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]piperazine-1-carbonyl]cyclopentane-1-carboxylate?

methyl 2-[4-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]piperazine-1-carbonyl]cyclopentane-1-carboxylate has a molecular weight of 570.57 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]piperazine-1-carbonyl]cyclopentane-1-carboxylate is sourced from PubChem (CID 66738337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).