tert-butyl N-[1-[2-chloro-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]butoxy]benzoyl]azetidin-3-yl]carbamate

C33H41ClF3N3O6 — CID 154612908

About tert-butyl N-[1-[2-chloro-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]butoxy]benzoyl]azetidin-3-yl]carbamate

tert-butyl N-[1-[2-chloro-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]butoxy]benzoyl]azetidin-3-yl]carbamate (PubChem CID 154612908) has the molecular formula C33H41ClF3N3O6 and a molecular weight of 668.15 g/mol. Its IUPAC name is tert-butyl N-[1-[2-chloro-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]butoxy]benzoyl]azetidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[2-chloro-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]butoxy]benzoyl]azetidin-3-yl]carbamate
• PubChem CID: 154612908
• Molecular Formula: C33H41ClF3N3O6
• Molecular Weight: 668.15 g/mol
• Exact Mass: 667.26
• IUPAC Name: tert-butyl N-[1-[2-chloro-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]butoxy]benzoyl]azetidin-3-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC1CN(C(=O)c2ccc(OCCCCC3CCN(C(=O)[C@](O)(c4ccccc4)C(F)(F)F)CC3)cc2Cl)C1
• InChI: InChI=1S/C33H41ClF3N3O6/c1-31(2,3)46-30(43)38-24-20-40(21-24)28(41)26-13-12-25(19-27(26)34)45-18-8-7-9-22-14-16-39(17-15-22)29(42)32(44,33(35,36)37)23-10-5-4-6-11-23/h4-6,10-13,19,22,24,44H,7-9,14-18,20-21H2,1-3H3,(H,38,43)/t32-/m1/s1
• InChIKey: RUBQLWDFPSUZRF-JGCGQSQUSA-N
• XLogP: 5.93
• TPSA: 108.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.15
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-chloro-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]butoxy]benzoyl]azetidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[2-chloro-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]butoxy]benzoyl]azetidin-3-yl]carbamate (CID 154612908) is tert-butyl N-[1-[2-chloro-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]butoxy]benzoyl]azetidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[2-chloro-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]butoxy]benzoyl]azetidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[2-chloro-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]butoxy]benzoyl]azetidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CN(C(=O)c2ccc(OCCCCC3CCN(C(=O)[C@](O)(c4ccccc4)C(F)(F)F)CC3)cc2Cl)C1.

What is the InChIKey of tert-butyl N-[1-[2-chloro-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]butoxy]benzoyl]azetidin-3-yl]carbamate?

The InChIKey is RUBQLWDFPSUZRF-JGCGQSQUSA-N. The full InChI is InChI=1S/C33H41ClF3N3O6/c1-31(2,3)46-30(43)38-24-20-40(21-24)28(41)26-13-12-25(19-27(26)34)45-18-8-7-9-22-14-16-39(17-15-22)29(42)32(44,33(35,36)37)23-10-5-4-6-11-23/h4-6,10-13,19,22,24,44H,7-9,14-18,20-21H2,1-3H3,(H,38,43)/t32-/m1/s1.

What are the key properties of tert-butyl N-[1-[2-chloro-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]butoxy]benzoyl]azetidin-3-yl]carbamate?

tert-butyl N-[1-[2-chloro-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]butoxy]benzoyl]azetidin-3-yl]carbamate has a molecular weight of 668.15 g/mol, XLogP of 5.93, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[2-chloro-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]butoxy]benzoyl]azetidin-3-yl]carbamate is sourced from PubChem (CID 154612908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).