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

C27H31ClF4N2O4 — CID 155040032

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-chloro-4-[2-fluoro-4-[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]butoxy]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(OCC(F)CCC2CCN(C(=O)C(O)(c3ccccc3)C(F)(F)F)CC2)cc1Cl
InChIInChI=1S/C27H31ClF4N2O4/c1-33(2)24(35)22-11-10-21(16-23(22)28)38-17-20(29)9-8-18-12-14-34(15-13-18)25(36)26(37,27(30,31)32)19-6-4-3-5-7-19/h3-7,10-11,16,18,20,37H,8-9,12-15,17H2,1-2H3
InChIKeyKTDOXNWMWSDCSI-UHFFFAOYSA-N
MW559.00 g/mol
LogP5.23
Rot. Bonds9

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

2-chloro-4-[2-fluoro-4-[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]butoxy]-N,N-dimethylbenzamide (PubChem CID 155040032) has the molecular formula C27H31ClF4N2O4 and a molecular weight of 559.00 g/mol. Its IUPAC name is 2-chloro-4-[2-fluoro-4-[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]butoxy]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name2-chloro-4-[2-fluoro-4-[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]butoxy]-N,N-dimethylbenzamide
PubChem CID155040032
Molecular FormulaC27H31ClF4N2O4
Molecular Weight559.00 g/mol
Exact Mass558.19
IUPAC Name2-chloro-4-[2-fluoro-4-[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]butoxy]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(OCC(F)CCC2CCN(C(=O)C(O)(c3ccccc3)C(F)(F)F)CC2)cc1Cl
InChIInChI=1S/C27H31ClF4N2O4/c1-33(2)24(35)22-11-10-21(16-23(22)28)38-17-20(29)9-8-18-12-14-34(15-13-18)25(36)26(37,27(30,31)32)19-6-4-3-5-7-19/h3-7,10-11,16,18,20,37H,8-9,12-15,17H2,1-2H3
InChIKeyKTDOXNWMWSDCSI-UHFFFAOYSA-N
XLogP5.23
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.00
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[2-fluoro-4-[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]butoxy]-N,N-dimethylbenzamide?
The IUPAC name of 2-chloro-4-[2-fluoro-4-[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]butoxy]-N,N-dimethylbenzamide (CID 155040032) is 2-chloro-4-[2-fluoro-4-[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]butoxy]-N,N-dimethylbenzamide.
What is the SMILES notation for 2-chloro-4-[2-fluoro-4-[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]butoxy]-N,N-dimethylbenzamide?
The canonical SMILES for 2-chloro-4-[2-fluoro-4-[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]butoxy]-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(OCC(F)CCC2CCN(C(=O)C(O)(c3ccccc3)C(F)(F)F)CC2)cc1Cl.
What is the InChIKey of 2-chloro-4-[2-fluoro-4-[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]butoxy]-N,N-dimethylbenzamide?
The InChIKey is KTDOXNWMWSDCSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClF4N2O4/c1-33(2)24(35)22-11-10-21(16-23(22)28)38-17-20(29)9-8-18-12-14-34(15-13-18)25(36)26(37,27(30,31)32)19-6-4-3-5-7-19/h3-7,10-11,16,18,20,37H,8-9,12-15,17H2,1-2H3.
What are the key properties of 2-chloro-4-[2-fluoro-4-[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]butoxy]-N,N-dimethylbenzamide?
2-chloro-4-[2-fluoro-4-[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]butoxy]-N,N-dimethylbenzamide has a molecular weight of 559.00 g/mol, XLogP of 5.23, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[2-fluoro-4-[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]butoxy]-N,N-dimethylbenzamide is sourced from PubChem (CID 155040032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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