N-(6-aminohexyl)-2-fluoro-2-[2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide

C20H31FN2O7 — CID 118325922

IUPACN-(6-aminohexyl)-2-fluoro-2-[2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide
SMILESNCCCCCCNC(=O)C(F)c1ccccc1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C20H31FN2O7/c21-15(19(28)23-10-6-2-1-5-9-22)12-7-3-4-8-13(12)29-20-18(27)17(26)16(25)14(11-24)30-20/h3-4,7-8,14-18,20,24-27H,1-2,5-6,9-11,22H2,(H,23,28)/t14-,15?,16+,17+,18-,20-/m1/s1
InChIKeyANKJDVKJXDNECE-DFMAAPGQSA-N
MW430.47 g/mol
LogP-0.49
Rot. Bonds11

About N-(6-aminohexyl)-2-fluoro-2-[2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide

N-(6-aminohexyl)-2-fluoro-2-[2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide (PubChem CID 118325922) has the molecular formula C20H31FN2O7 and a molecular weight of 430.47 g/mol. Its IUPAC name is N-(6-aminohexyl)-2-fluoro-2-[2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide.

Molecular Properties

Compound NameN-(6-aminohexyl)-2-fluoro-2-[2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide
PubChem CID118325922
Molecular FormulaC20H31FN2O7
Molecular Weight430.47 g/mol
Exact Mass430.21
IUPAC NameN-(6-aminohexyl)-2-fluoro-2-[2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide
SMILESNCCCCCCNC(=O)C(F)c1ccccc1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C20H31FN2O7/c21-15(19(28)23-10-6-2-1-5-9-22)12-7-3-4-8-13(12)29-20-18(27)17(26)16(25)14(11-24)30-20/h3-4,7-8,14-18,20,24-27H,1-2,5-6,9-11,22H2,(H,23,28)/t14-,15?,16+,17+,18-,20-/m1/s1
InChIKeyANKJDVKJXDNECE-DFMAAPGQSA-N
XLogP-0.49
TPSA154.50 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.47
LogP ≤ 5-0.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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 N-(6-aminohexyl)-2-fluoro-2-[2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide?
The IUPAC name of N-(6-aminohexyl)-2-fluoro-2-[2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide (CID 118325922) is N-(6-aminohexyl)-2-fluoro-2-[2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide.
What is the SMILES notation for N-(6-aminohexyl)-2-fluoro-2-[2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide?
The canonical SMILES for N-(6-aminohexyl)-2-fluoro-2-[2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide is NCCCCCCNC(=O)C(F)c1ccccc1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of N-(6-aminohexyl)-2-fluoro-2-[2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide?
The InChIKey is ANKJDVKJXDNECE-DFMAAPGQSA-N. The full InChI is InChI=1S/C20H31FN2O7/c21-15(19(28)23-10-6-2-1-5-9-22)12-7-3-4-8-13(12)29-20-18(27)17(26)16(25)14(11-24)30-20/h3-4,7-8,14-18,20,24-27H,1-2,5-6,9-11,22H2,(H,23,28)/t14-,15?,16+,17+,18-,20-/m1/s1.
What are the key properties of N-(6-aminohexyl)-2-fluoro-2-[2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide?
N-(6-aminohexyl)-2-fluoro-2-[2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide has a molecular weight of 430.47 g/mol, XLogP of -0.49, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-aminohexyl)-2-fluoro-2-[2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide is sourced from PubChem (CID 118325922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).