2-[2-(trifluoromethyl)phenyl]-N-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]acetamide

C19H27F3N2O5 — CID 71769144

IUPAC2-[2-(trifluoromethyl)phenyl]-N-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]acetamide
SMILESO=C(Cc1ccccc1C(F)(F)F)NCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIInChI=1S/C19H27F3N2O5/c20-19(21,22)13-6-2-1-5-12(13)9-16(27)23-7-3-4-8-24-10-15(26)18(29)17(28)14(24)11-25/h1-2,5-6,14-15,17-18,25-26,28-29H,3-4,7-11H2,(H,23,27)/t14-,15+,17-,18-/m1/s1
InChIKeyOKVLFCVABIPELV-CYGHRXIMSA-N
MW420.43 g/mol
LogP-0.10
Rot. Bonds8

About 2-[2-(trifluoromethyl)phenyl]-N-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]acetamide

2-[2-(trifluoromethyl)phenyl]-N-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]acetamide (PubChem CID 71769144) has the molecular formula C19H27F3N2O5 and a molecular weight of 420.43 g/mol. Its IUPAC name is 2-[2-(trifluoromethyl)phenyl]-N-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]acetamide.

Molecular Properties

Compound Name2-[2-(trifluoromethyl)phenyl]-N-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]acetamide
PubChem CID71769144
Molecular FormulaC19H27F3N2O5
Molecular Weight420.43 g/mol
Exact Mass420.19
IUPAC Name2-[2-(trifluoromethyl)phenyl]-N-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]acetamide
SMILESO=C(Cc1ccccc1C(F)(F)F)NCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIInChI=1S/C19H27F3N2O5/c20-19(21,22)13-6-2-1-5-12(13)9-16(27)23-7-3-4-8-24-10-15(26)18(29)17(28)14(24)11-25/h1-2,5-6,14-15,17-18,25-26,28-29H,3-4,7-11H2,(H,23,27)/t14-,15+,17-,18-/m1/s1
InChIKeyOKVLFCVABIPELV-CYGHRXIMSA-N
XLogP-0.10
TPSA113.26 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 5-0.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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-[2-(trifluoromethyl)phenyl]-N-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]acetamide?
The IUPAC name of 2-[2-(trifluoromethyl)phenyl]-N-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]acetamide (CID 71769144) is 2-[2-(trifluoromethyl)phenyl]-N-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]acetamide.
What is the SMILES notation for 2-[2-(trifluoromethyl)phenyl]-N-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]acetamide?
The canonical SMILES for 2-[2-(trifluoromethyl)phenyl]-N-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]acetamide is O=C(Cc1ccccc1C(F)(F)F)NCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO.
What is the InChIKey of 2-[2-(trifluoromethyl)phenyl]-N-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]acetamide?
The InChIKey is OKVLFCVABIPELV-CYGHRXIMSA-N. The full InChI is InChI=1S/C19H27F3N2O5/c20-19(21,22)13-6-2-1-5-12(13)9-16(27)23-7-3-4-8-24-10-15(26)18(29)17(28)14(24)11-25/h1-2,5-6,14-15,17-18,25-26,28-29H,3-4,7-11H2,(H,23,27)/t14-,15+,17-,18-/m1/s1.
What are the key properties of 2-[2-(trifluoromethyl)phenyl]-N-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]acetamide?
2-[2-(trifluoromethyl)phenyl]-N-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]acetamide has a molecular weight of 420.43 g/mol, XLogP of -0.10, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(trifluoromethyl)phenyl]-N-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]acetamide is sourced from PubChem (CID 71769144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).