trans-benzyl (1S,2S)-2-[methyl-[1-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]piperidin-4-yl]carbamoyl]cyclopentane-1-carboxylate

C37H37F3N4O5 — CID 66738301

About trans-benzyl (1S,2S)-2-[methyl-[1-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]piperidin-4-yl]carbamoyl]cyclopentane-1-carboxylate

trans-benzyl (1S,2S)-2-[methyl-[1-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]piperidin-4-yl]carbamoyl]cyclopentane-1-carboxylate (PubChem CID 66738301) has the molecular formula C37H37F3N4O5 and a molecular weight of 674.72 g/mol. Its IUPAC name is trans-benzyl (1S,2S)-2-[methyl-[1-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]piperidin-4-yl]carbamoyl]cyclopentane-1-carboxylate.

Molecular Properties

• Compound Name: trans-benzyl (1S,2S)-2-[methyl-[1-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]piperidin-4-yl]carbamoyl]cyclopentane-1-carboxylate
• PubChem CID: 66738301
• Molecular Formula: C37H37F3N4O5
• Molecular Weight: 674.72 g/mol
• Exact Mass: 674.27
• IUPAC Name: trans-benzyl (1S,2S)-2-[methyl-[1-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]piperidin-4-yl]carbamoyl]cyclopentane-1-carboxylate
• SMILES: CN(C(=O)[C@H]1CCC[C@@H]1C(=O)OCc1ccccc1)C1CCN(c2ccc(NC(=O)c3nc(-c4ccccc4)oc3C(F)(F)F)cc2)CC1
• InChI: InChI=1S/C37H37F3N4O5/c1-43(35(46)29-13-8-14-30(29)36(47)48-23-24-9-4-2-5-10-24)27-19-21-44(22-20-27)28-17-15-26(16-18-28)41-33(45)31-32(37(38,39)40)49-34(42-31)25-11-6-3-7-12-25/h2-7,9-12,15-18,27,29-30H,8,13-14,19-23H2,1H3,(H,41,45)/t29-,30-/m0/s1
• InChIKey: IVRYLYILZHXQFQ-KYJUHHDHSA-N
• XLogP: 7.20
• TPSA: 104.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.72
LogP ≤ 5	7.20
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 trans-benzyl (1S,2S)-2-[methyl-[1-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]piperidin-4-yl]carbamoyl]cyclopentane-1-carboxylate?

The IUPAC name of trans-benzyl (1S,2S)-2-[methyl-[1-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]piperidin-4-yl]carbamoyl]cyclopentane-1-carboxylate (CID 66738301) is trans-benzyl (1S,2S)-2-[methyl-[1-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]piperidin-4-yl]carbamoyl]cyclopentane-1-carboxylate.

What is the SMILES notation for trans-benzyl (1S,2S)-2-[methyl-[1-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]piperidin-4-yl]carbamoyl]cyclopentane-1-carboxylate?

The canonical SMILES for trans-benzyl (1S,2S)-2-[methyl-[1-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]piperidin-4-yl]carbamoyl]cyclopentane-1-carboxylate is CN(C(=O)[C@H]1CCC[C@@H]1C(=O)OCc1ccccc1)C1CCN(c2ccc(NC(=O)c3nc(-c4ccccc4)oc3C(F)(F)F)cc2)CC1.

What is the InChIKey of trans-benzyl (1S,2S)-2-[methyl-[1-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]piperidin-4-yl]carbamoyl]cyclopentane-1-carboxylate?

The InChIKey is IVRYLYILZHXQFQ-KYJUHHDHSA-N. The full InChI is InChI=1S/C37H37F3N4O5/c1-43(35(46)29-13-8-14-30(29)36(47)48-23-24-9-4-2-5-10-24)27-19-21-44(22-20-27)28-17-15-26(16-18-28)41-33(45)31-32(37(38,39)40)49-34(42-31)25-11-6-3-7-12-25/h2-7,9-12,15-18,27,29-30H,8,13-14,19-23H2,1H3,(H,41,45)/t29-,30-/m0/s1.

What are the key properties of trans-benzyl (1S,2S)-2-[methyl-[1-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]piperidin-4-yl]carbamoyl]cyclopentane-1-carboxylate?

trans-benzyl (1S,2S)-2-[methyl-[1-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]piperidin-4-yl]carbamoyl]cyclopentane-1-carboxylate has a molecular weight of 674.72 g/mol, XLogP of 7.20, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for trans-benzyl (1S,2S)-2-[methyl-[1-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]piperidin-4-yl]carbamoyl]cyclopentane-1-carboxylate is sourced from PubChem (CID 66738301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).