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

C20H26F6N2O5 — CID 71770663

IUPAC2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]acetamide
SMILESO=C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)NCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIInChI=1S/C20H26F6N2O5/c21-19(22,23)12-5-11(6-13(8-12)20(24,25)26)7-16(31)27-3-1-2-4-28-9-15(30)18(33)17(32)14(28)10-29/h5-6,8,14-15,17-18,29-30,32-33H,1-4,7,9-10H2,(H,27,31)/t14-,15+,17-,18-/m1/s1
InChIKeyYDYYFEGGTZWTEO-CYGHRXIMSA-N
MW488.43 g/mol
LogP0.92
Rot. Bonds8

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

2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]acetamide (PubChem CID 71770663) has the molecular formula C20H26F6N2O5 and a molecular weight of 488.43 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]acetamide.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]acetamide
PubChem CID71770663
Molecular FormulaC20H26F6N2O5
Molecular Weight488.43 g/mol
Exact Mass488.17
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]acetamide
SMILESO=C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)NCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIInChI=1S/C20H26F6N2O5/c21-19(22,23)12-5-11(6-13(8-12)20(24,25)26)7-16(31)27-3-1-2-4-28-9-15(30)18(33)17(32)14(28)10-29/h5-6,8,14-15,17-18,29-30,32-33H,1-4,7,9-10H2,(H,27,31)/t14-,15+,17-,18-/m1/s1
InChIKeyYDYYFEGGTZWTEO-CYGHRXIMSA-N
XLogP0.92
TPSA113.26 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.43
LogP ≤ 50.92
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-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]acetamide?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]acetamide (CID 71770663) is 2-[3,5-bis(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-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]acetamide?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]acetamide is O=C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)NCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]acetamide?
The InChIKey is YDYYFEGGTZWTEO-CYGHRXIMSA-N. The full InChI is InChI=1S/C20H26F6N2O5/c21-19(22,23)12-5-11(6-13(8-12)20(24,25)26)7-16(31)27-3-1-2-4-28-9-15(30)18(33)17(32)14(28)10-29/h5-6,8,14-15,17-18,29-30,32-33H,1-4,7,9-10H2,(H,27,31)/t14-,15+,17-,18-/m1/s1.
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]acetamide?
2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]acetamide has a molecular weight of 488.43 g/mol, XLogP of 0.92, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]acetamide is sourced from PubChem (CID 71770663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).