2-chloro-N,N-dimethyl-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethoxy)phenyl]propanoyl]piperidin-4-yl]butoxy]benzamide

C28H31ClF6N2O5 — CID 134427189

About 2-chloro-N,N-dimethyl-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethoxy)phenyl]propanoyl]piperidin-4-yl]butoxy]benzamide

2-chloro-N,N-dimethyl-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethoxy)phenyl]propanoyl]piperidin-4-yl]butoxy]benzamide (PubChem CID 134427189) has the molecular formula C28H31ClF6N2O5 and a molecular weight of 625.01 g/mol. Its IUPAC name is 2-chloro-N,N-dimethyl-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethoxy)phenyl]propanoyl]piperidin-4-yl]butoxy]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N,N-dimethyl-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethoxy)phenyl]propanoyl]piperidin-4-yl]butoxy]benzamide
• PubChem CID: 134427189
• Molecular Formula: C28H31ClF6N2O5
• Molecular Weight: 625.01 g/mol
• Exact Mass: 624.18
• IUPAC Name: 2-chloro-N,N-dimethyl-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethoxy)phenyl]propanoyl]piperidin-4-yl]butoxy]benzamide
• SMILES: CN(C)C(=O)c1ccc(OCCCCC2CCN(C(=O)[C@](O)(c3cccc(OC(F)(F)F)c3)C(F)(F)F)CC2)cc1Cl
• InChI: InChI=1S/C28H31ClF6N2O5/c1-36(2)24(38)22-10-9-20(17-23(22)29)41-15-4-3-6-18-11-13-37(14-12-18)25(39)26(40,27(30,31)32)19-7-5-8-21(16-19)42-28(33,34)35/h5,7-10,16-18,40H,3-4,6,11-15H2,1-2H3/t26-/m1/s1
• InChIKey: WMUWWODHCXNXLY-AREMUKBSSA-N
• XLogP: 6.18
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.01
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethoxy)phenyl]propanoyl]piperidin-4-yl]butoxy]benzamide?

The IUPAC name of 2-chloro-N,N-dimethyl-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethoxy)phenyl]propanoyl]piperidin-4-yl]butoxy]benzamide (CID 134427189) is 2-chloro-N,N-dimethyl-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethoxy)phenyl]propanoyl]piperidin-4-yl]butoxy]benzamide.

What is the SMILES notation for 2-chloro-N,N-dimethyl-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethoxy)phenyl]propanoyl]piperidin-4-yl]butoxy]benzamide?

The canonical SMILES for 2-chloro-N,N-dimethyl-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethoxy)phenyl]propanoyl]piperidin-4-yl]butoxy]benzamide is CN(C)C(=O)c1ccc(OCCCCC2CCN(C(=O)[C@](O)(c3cccc(OC(F)(F)F)c3)C(F)(F)F)CC2)cc1Cl.

What is the InChIKey of 2-chloro-N,N-dimethyl-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethoxy)phenyl]propanoyl]piperidin-4-yl]butoxy]benzamide?

The InChIKey is WMUWWODHCXNXLY-AREMUKBSSA-N. The full InChI is InChI=1S/C28H31ClF6N2O5/c1-36(2)24(38)22-10-9-20(17-23(22)29)41-15-4-3-6-18-11-13-37(14-12-18)25(39)26(40,27(30,31)32)19-7-5-8-21(16-19)42-28(33,34)35/h5,7-10,16-18,40H,3-4,6,11-15H2,1-2H3/t26-/m1/s1.

What are the key properties of 2-chloro-N,N-dimethyl-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethoxy)phenyl]propanoyl]piperidin-4-yl]butoxy]benzamide?

2-chloro-N,N-dimethyl-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethoxy)phenyl]propanoyl]piperidin-4-yl]butoxy]benzamide has a molecular weight of 625.01 g/mol, XLogP of 6.18, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N,N-dimethyl-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethoxy)phenyl]propanoyl]piperidin-4-yl]butoxy]benzamide is sourced from PubChem (CID 134427189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).