2-[5-[1-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]pentyl]benzamide

C27H33F3N2O4 — CID 153291094

IUPAC2-[5-[1-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]pentyl]benzamide
SMILESCOc1cccc(C(O)(C(=O)N2CCC(CCCCCc3ccccc3C(N)=O)CC2)C(F)(F)F)c1
InChIInChI=1S/C27H33F3N2O4/c1-36-22-12-7-11-21(18-22)26(35,27(28,29)30)25(34)32-16-14-19(15-17-32)8-3-2-4-9-20-10-5-6-13-23(20)24(31)33/h5-7,10-13,18-19,35H,2-4,8-9,14-17H2,1H3,(H2,31,33)
InChIKeyXELFGWDOOJPCEE-UHFFFAOYSA-N
MW506.57 g/mol
LogP4.59
Rot. Bonds10

About 2-[5-[1-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]pentyl]benzamide

2-[5-[1-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]pentyl]benzamide (PubChem CID 153291094) has the molecular formula C27H33F3N2O4 and a molecular weight of 506.57 g/mol. Its IUPAC name is 2-[5-[1-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]pentyl]benzamide.

Molecular Properties

Compound Name2-[5-[1-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]pentyl]benzamide
PubChem CID153291094
Molecular FormulaC27H33F3N2O4
Molecular Weight506.57 g/mol
Exact Mass506.24
IUPAC Name2-[5-[1-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]pentyl]benzamide
SMILESCOc1cccc(C(O)(C(=O)N2CCC(CCCCCc3ccccc3C(N)=O)CC2)C(F)(F)F)c1
InChIInChI=1S/C27H33F3N2O4/c1-36-22-12-7-11-21(18-22)26(35,27(28,29)30)25(34)32-16-14-19(15-17-32)8-3-2-4-9-20-10-5-6-13-23(20)24(31)33/h5-7,10-13,18-19,35H,2-4,8-9,14-17H2,1H3,(H2,31,33)
InChIKeyXELFGWDOOJPCEE-UHFFFAOYSA-N
XLogP4.59
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.57
LogP ≤ 54.59
H-Bond Donors ≤ 52
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-[5-[1-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]pentyl]benzamide?
The IUPAC name of 2-[5-[1-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]pentyl]benzamide (CID 153291094) is 2-[5-[1-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]pentyl]benzamide.
What is the SMILES notation for 2-[5-[1-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]pentyl]benzamide?
The canonical SMILES for 2-[5-[1-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]pentyl]benzamide is COc1cccc(C(O)(C(=O)N2CCC(CCCCCc3ccccc3C(N)=O)CC2)C(F)(F)F)c1.
What is the InChIKey of 2-[5-[1-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]pentyl]benzamide?
The InChIKey is XELFGWDOOJPCEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N2O4/c1-36-22-12-7-11-21(18-22)26(35,27(28,29)30)25(34)32-16-14-19(15-17-32)8-3-2-4-9-20-10-5-6-13-23(20)24(31)33/h5-7,10-13,18-19,35H,2-4,8-9,14-17H2,1H3,(H2,31,33).
What are the key properties of 2-[5-[1-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]pentyl]benzamide?
2-[5-[1-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]pentyl]benzamide has a molecular weight of 506.57 g/mol, XLogP of 4.59, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[1-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]pentyl]benzamide is sourced from PubChem (CID 153291094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).