2-chloro-N-cyclopropyl-4-[4-[1-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]butoxy]benzamide

C28H32ClF3N2O4 — CID 155024353

About 2-chloro-N-cyclopropyl-4-[4-[1-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]butoxy]benzamide

2-chloro-N-cyclopropyl-4-[4-[1-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]butoxy]benzamide (PubChem CID 155024353) has the molecular formula C28H32ClF3N2O4 and a molecular weight of 553.02 g/mol. Its IUPAC name is 2-chloro-N-cyclopropyl-4-[4-[1-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]butoxy]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-cyclopropyl-4-[4-[1-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]butoxy]benzamide
• PubChem CID: 155024353
• Molecular Formula: C28H32ClF3N2O4
• Molecular Weight: 553.02 g/mol
• Exact Mass: 552.20
• IUPAC Name: 2-chloro-N-cyclopropyl-4-[4-[1-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]butoxy]benzamide
• SMILES: O=C(NC1CC1)c1ccc(OCCCCC2CCN(C(=O)[C@@](O)(c3ccccc3)C(F)(F)F)CC2)cc1Cl
• InChI: InChI=1S/C28H32ClF3N2O4/c29-24-18-22(11-12-23(24)25(35)33-21-9-10-21)38-17-5-4-6-19-13-15-34(16-14-19)26(36)27(37,28(30,31)32)20-7-2-1-3-8-20/h1-3,7-8,11-12,18-19,21,37H,4-6,9-10,13-17H2,(H,33,35)/t27-/m0/s1
• InChIKey: ZGMREBXXBABQBR-MHZLTWQESA-N
• XLogP: 5.47
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.02
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-cyclopropyl-4-[4-[1-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]butoxy]benzamide?

The IUPAC name of 2-chloro-N-cyclopropyl-4-[4-[1-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]butoxy]benzamide (CID 155024353) is 2-chloro-N-cyclopropyl-4-[4-[1-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]butoxy]benzamide.

What is the SMILES notation for 2-chloro-N-cyclopropyl-4-[4-[1-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]butoxy]benzamide?

The canonical SMILES for 2-chloro-N-cyclopropyl-4-[4-[1-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]butoxy]benzamide is O=C(NC1CC1)c1ccc(OCCCCC2CCN(C(=O)[C@@](O)(c3ccccc3)C(F)(F)F)CC2)cc1Cl.

What is the InChIKey of 2-chloro-N-cyclopropyl-4-[4-[1-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]butoxy]benzamide?

The InChIKey is ZGMREBXXBABQBR-MHZLTWQESA-N. The full InChI is InChI=1S/C28H32ClF3N2O4/c29-24-18-22(11-12-23(24)25(35)33-21-9-10-21)38-17-5-4-6-19-13-15-34(16-14-19)26(36)27(37,28(30,31)32)20-7-2-1-3-8-20/h1-3,7-8,11-12,18-19,21,37H,4-6,9-10,13-17H2,(H,33,35)/t27-/m0/s1.

What are the key properties of 2-chloro-N-cyclopropyl-4-[4-[1-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]butoxy]benzamide?

2-chloro-N-cyclopropyl-4-[4-[1-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]butoxy]benzamide has a molecular weight of 553.02 g/mol, XLogP of 5.47, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-cyclopropyl-4-[4-[1-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]butoxy]benzamide is sourced from PubChem (CID 155024353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).