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

C18H27FN2O5 — CID 71769145

IUPAC2-(4-fluorophenyl)-N-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]acetamide
SMILESO=C(Cc1ccc(F)cc1)NCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIInChI=1S/C18H27FN2O5/c19-13-5-3-12(4-6-13)9-16(24)20-7-1-2-8-21-10-15(23)18(26)17(25)14(21)11-22/h3-6,14-15,17-18,22-23,25-26H,1-2,7-11H2,(H,20,24)/t14-,15+,17-,18-/m1/s1
InChIKeyOVDDJHSXJMBSHN-CYGHRXIMSA-N
MW370.42 g/mol
LogP-0.98
Rot. Bonds8

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

2-(4-fluorophenyl)-N-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]acetamide (PubChem CID 71769145) has the molecular formula C18H27FN2O5 and a molecular weight of 370.42 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]acetamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]acetamide
PubChem CID71769145
Molecular FormulaC18H27FN2O5
Molecular Weight370.42 g/mol
Exact Mass370.19
IUPAC Name2-(4-fluorophenyl)-N-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]acetamide
SMILESO=C(Cc1ccc(F)cc1)NCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIInChI=1S/C18H27FN2O5/c19-13-5-3-12(4-6-13)9-16(24)20-7-1-2-8-21-10-15(23)18(26)17(25)14(21)11-22/h3-6,14-15,17-18,22-23,25-26H,1-2,7-11H2,(H,20,24)/t14-,15+,17-,18-/m1/s1
InChIKeyOVDDJHSXJMBSHN-CYGHRXIMSA-N
XLogP-0.98
TPSA113.26 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 5-0.98
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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Related Compounds

2-(9H-fluoren-9-yl)-N-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]acetamide
CID 71770659
N-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
CID 71770660
3,3,3-triphenyl-N-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]propanamide
CID 71770661
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
N-((3S,4S,5R)-3,4-Dihydroxy-5-hydroxymethyl-pyrrolidin-2-ylmethyl)-3-phenyl-propionamide
CID 118718743
(2S)-2-cyclopentyl-2-phenyl-N-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methylpiperidin-1-ium-2-yl]methyl]acetamide
CID 72199692
2-phenyl-N-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)acetamide
CID 46232800
2-phenyl-N-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetamide
CID 44361821
N-[(3R*,4R*)-3-hydroxypiperidin-4-yl]-2-(2,3,4-trifluorophenyl)acetamide
CID 70784817
3-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-morpholin-4-yloxolan-2-yl]methyl]benzamide
CID 75536043
3-phenyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanamide
CID 118710033
2-(4-fluorophenyl)-N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 134130189

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]acetamide?
The IUPAC name of 2-(4-fluorophenyl)-N-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]acetamide (CID 71769145) is 2-(4-fluorophenyl)-N-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]acetamide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]acetamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]acetamide is O=C(Cc1ccc(F)cc1)NCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO.
What is the InChIKey of 2-(4-fluorophenyl)-N-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]acetamide?
The InChIKey is OVDDJHSXJMBSHN-CYGHRXIMSA-N. The full InChI is InChI=1S/C18H27FN2O5/c19-13-5-3-12(4-6-13)9-16(24)20-7-1-2-8-21-10-15(23)18(26)17(25)14(21)11-22/h3-6,14-15,17-18,22-23,25-26H,1-2,7-11H2,(H,20,24)/t14-,15+,17-,18-/m1/s1.
What are the key properties of 2-(4-fluorophenyl)-N-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]acetamide?
2-(4-fluorophenyl)-N-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]acetamide has a molecular weight of 370.42 g/mol, XLogP of -0.98, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]acetamide is sourced from PubChem (CID 71769145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).