2-chloro-N,N-dimethyl-4-[2-[3-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]amino]propyl]-6-azaspiro[2.5]octan-6-yl]benzamide

C28H33ClF3N3O3 — CID 142321385

About 2-chloro-N,N-dimethyl-4-[2-[3-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]amino]propyl]-6-azaspiro[2.5]octan-6-yl]benzamide

2-chloro-N,N-dimethyl-4-[2-[3-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]amino]propyl]-6-azaspiro[2.5]octan-6-yl]benzamide (PubChem CID 142321385) has the molecular formula C28H33ClF3N3O3 and a molecular weight of 552.04 g/mol. Its IUPAC name is 2-chloro-N,N-dimethyl-4-[2-[3-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]amino]propyl]-6-azaspiro[2.5]octan-6-yl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N,N-dimethyl-4-[2-[3-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]amino]propyl]-6-azaspiro[2.5]octan-6-yl]benzamide
• PubChem CID: 142321385
• Molecular Formula: C28H33ClF3N3O3
• Molecular Weight: 552.04 g/mol
• Exact Mass: 551.22
• IUPAC Name: 2-chloro-N,N-dimethyl-4-[2-[3-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]amino]propyl]-6-azaspiro[2.5]octan-6-yl]benzamide
• SMILES: CN(C)C(=O)c1ccc(N2CCC3(CC2)CC3CCCNC(=O)[C@](O)(c2ccccc2)C(F)(F)F)cc1Cl
• InChI: InChI=1S/C28H33ClF3N3O3/c1-34(2)24(36)22-11-10-21(17-23(22)29)35-15-12-26(13-16-35)18-20(26)9-6-14-33-25(37)27(38,28(30,31)32)19-7-4-3-5-8-19/h3-5,7-8,10-11,17,20,38H,6,9,12-16,18H2,1-2H3,(H,33,37)/t20?,27-/m1/s1
• InChIKey: GRUVLERUFZEYGE-MQBBKVSDSA-N
• XLogP: 4.99
• TPSA: 72.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.04
LogP ≤ 5	4.99
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,N-dimethyl-4-[2-[3-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]amino]propyl]-6-azaspiro[2.5]octan-6-yl]benzamide?

The IUPAC name of 2-chloro-N,N-dimethyl-4-[2-[3-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]amino]propyl]-6-azaspiro[2.5]octan-6-yl]benzamide (CID 142321385) is 2-chloro-N,N-dimethyl-4-[2-[3-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]amino]propyl]-6-azaspiro[2.5]octan-6-yl]benzamide.

What is the SMILES notation for 2-chloro-N,N-dimethyl-4-[2-[3-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]amino]propyl]-6-azaspiro[2.5]octan-6-yl]benzamide?

The canonical SMILES for 2-chloro-N,N-dimethyl-4-[2-[3-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]amino]propyl]-6-azaspiro[2.5]octan-6-yl]benzamide is CN(C)C(=O)c1ccc(N2CCC3(CC2)CC3CCCNC(=O)[C@](O)(c2ccccc2)C(F)(F)F)cc1Cl.

What is the InChIKey of 2-chloro-N,N-dimethyl-4-[2-[3-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]amino]propyl]-6-azaspiro[2.5]octan-6-yl]benzamide?

The InChIKey is GRUVLERUFZEYGE-MQBBKVSDSA-N. The full InChI is InChI=1S/C28H33ClF3N3O3/c1-34(2)24(36)22-11-10-21(17-23(22)29)35-15-12-26(13-16-35)18-20(26)9-6-14-33-25(37)27(38,28(30,31)32)19-7-4-3-5-8-19/h3-5,7-8,10-11,17,20,38H,6,9,12-16,18H2,1-2H3,(H,33,37)/t20?,27-/m1/s1.

What are the key properties of 2-chloro-N,N-dimethyl-4-[2-[3-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]amino]propyl]-6-azaspiro[2.5]octan-6-yl]benzamide?

2-chloro-N,N-dimethyl-4-[2-[3-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]amino]propyl]-6-azaspiro[2.5]octan-6-yl]benzamide has a molecular weight of 552.04 g/mol, XLogP of 4.99, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N,N-dimethyl-4-[2-[3-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]amino]propyl]-6-azaspiro[2.5]octan-6-yl]benzamide is sourced from PubChem (CID 142321385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).