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

C27H32ClF3N2O4 — CID 134427186

IUPAC2-chloro-N,N-dimethyl-4-[4-[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]butoxy]benzamide
SMILESCN(C)C(=O)c1ccc(OCCCCC2CCN(C(=O)C(O)(c3ccccc3)C(F)(F)F)CC2)cc1Cl
InChIInChI=1S/C27H32ClF3N2O4/c1-32(2)24(34)22-12-11-21(18-23(22)28)37-17-7-6-8-19-13-15-33(16-14-19)25(35)26(36,27(29,30)31)20-9-4-3-5-10-20/h3-5,9-12,18-19,36H,6-8,13-17H2,1-2H3
InChIKeyRRZDIXDEXBEAGR-UHFFFAOYSA-N
MW541.01 g/mol
LogP5.28
Rot. Bonds9

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

2-chloro-N,N-dimethyl-4-[4-[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]butoxy]benzamide (PubChem CID 134427186) has the molecular formula C27H32ClF3N2O4 and a molecular weight of 541.01 g/mol. Its IUPAC name is 2-chloro-N,N-dimethyl-4-[4-[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]butoxy]benzamide.

Molecular Properties

Compound Name2-chloro-N,N-dimethyl-4-[4-[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]butoxy]benzamide
PubChem CID134427186
Molecular FormulaC27H32ClF3N2O4
Molecular Weight541.01 g/mol
Exact Mass540.20
IUPAC Name2-chloro-N,N-dimethyl-4-[4-[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]butoxy]benzamide
SMILESCN(C)C(=O)c1ccc(OCCCCC2CCN(C(=O)C(O)(c3ccccc3)C(F)(F)F)CC2)cc1Cl
InChIInChI=1S/C27H32ClF3N2O4/c1-32(2)24(34)22-12-11-21(18-23(22)28)37-17-7-6-8-19-13-15-33(16-14-19)25(35)26(36,27(29,30)31)20-9-4-3-5-10-20/h3-5,9-12,18-19,36H,6-8,13-17H2,1-2H3
InChIKeyRRZDIXDEXBEAGR-UHFFFAOYSA-N
XLogP5.28
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.01
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N,N-dimethyl-4-[4-[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]butoxy]benzamide?
The IUPAC name of 2-chloro-N,N-dimethyl-4-[4-[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]butoxy]benzamide (CID 134427186) is 2-chloro-N,N-dimethyl-4-[4-[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]butoxy]benzamide.
What is the SMILES notation for 2-chloro-N,N-dimethyl-4-[4-[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]butoxy]benzamide?
The canonical SMILES for 2-chloro-N,N-dimethyl-4-[4-[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]butoxy]benzamide is CN(C)C(=O)c1ccc(OCCCCC2CCN(C(=O)C(O)(c3ccccc3)C(F)(F)F)CC2)cc1Cl.
What is the InChIKey of 2-chloro-N,N-dimethyl-4-[4-[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]butoxy]benzamide?
The InChIKey is RRZDIXDEXBEAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClF3N2O4/c1-32(2)24(34)22-12-11-21(18-23(22)28)37-17-7-6-8-19-13-15-33(16-14-19)25(35)26(36,27(29,30)31)20-9-4-3-5-10-20/h3-5,9-12,18-19,36H,6-8,13-17H2,1-2H3.
What are the key properties of 2-chloro-N,N-dimethyl-4-[4-[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]butoxy]benzamide?
2-chloro-N,N-dimethyl-4-[4-[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]butoxy]benzamide has a molecular weight of 541.01 g/mol, XLogP of 5.28, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N,N-dimethyl-4-[4-[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]butoxy]benzamide is sourced from PubChem (CID 134427186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).