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

C18H26F2N2O5 — CID 71769146

IUPAC2-(2,4-difluorophenyl)-N-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]acetamide
SMILESO=C(Cc1ccc(F)cc1F)NCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIInChI=1S/C18H26F2N2O5/c19-12-4-3-11(13(20)8-12)7-16(25)21-5-1-2-6-22-9-15(24)18(27)17(26)14(22)10-23/h3-4,8,14-15,17-18,23-24,26-27H,1-2,5-7,9-10H2,(H,21,25)/t14-,15+,17-,18-/m1/s1
InChIKeySYSAFYKDDDJBLP-CYGHRXIMSA-N
MW388.41 g/mol
LogP-0.84
Rot. Bonds8

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

2-(2,4-difluorophenyl)-N-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]acetamide (PubChem CID 71769146) has the molecular formula C18H26F2N2O5 and a molecular weight of 388.41 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-N-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]acetamide.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-N-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]acetamide
PubChem CID71769146
Molecular FormulaC18H26F2N2O5
Molecular Weight388.41 g/mol
Exact Mass388.18
IUPAC Name2-(2,4-difluorophenyl)-N-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]acetamide
SMILESO=C(Cc1ccc(F)cc1F)NCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIInChI=1S/C18H26F2N2O5/c19-12-4-3-11(13(20)8-12)7-16(25)21-5-1-2-6-22-9-15(24)18(27)17(26)14(22)10-23/h3-4,8,14-15,17-18,23-24,26-27H,1-2,5-7,9-10H2,(H,21,25)/t14-,15+,17-,18-/m1/s1
InChIKeySYSAFYKDDDJBLP-CYGHRXIMSA-N
XLogP-0.84
TPSA113.26 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
LogP ≤ 5-0.84
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-(2,4-difluorophenyl)-N-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]acetamide?
The IUPAC name of 2-(2,4-difluorophenyl)-N-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]acetamide (CID 71769146) is 2-(2,4-difluorophenyl)-N-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]acetamide.
What is the SMILES notation for 2-(2,4-difluorophenyl)-N-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]acetamide?
The canonical SMILES for 2-(2,4-difluorophenyl)-N-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]acetamide is O=C(Cc1ccc(F)cc1F)NCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO.
What is the InChIKey of 2-(2,4-difluorophenyl)-N-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]acetamide?
The InChIKey is SYSAFYKDDDJBLP-CYGHRXIMSA-N. The full InChI is InChI=1S/C18H26F2N2O5/c19-12-4-3-11(13(20)8-12)7-16(25)21-5-1-2-6-22-9-15(24)18(27)17(26)14(22)10-23/h3-4,8,14-15,17-18,23-24,26-27H,1-2,5-7,9-10H2,(H,21,25)/t14-,15+,17-,18-/m1/s1.
What are the key properties of 2-(2,4-difluorophenyl)-N-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]acetamide?
2-(2,4-difluorophenyl)-N-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]acetamide has a molecular weight of 388.41 g/mol, XLogP of -0.84, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-N-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]acetamide is sourced from PubChem (CID 71769146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).