N-methyl-3-[4-[(2R,3S,4S,5S,6S)-3,4,5-tributoxy-6-(fluoromethyl)oxan-2-yl]oxyphenyl]benzamide

C32H46FNO6 — CID 90443530

IUPACN-methyl-3-[4-[(2R,3S,4S,5S,6S)-3,4,5-tributoxy-6-(fluoromethyl)oxan-2-yl]oxyphenyl]benzamide
SMILESCCCCO[C@@H]1[C@H](OCCCC)[C@@H](Oc2ccc(-c3cccc(C(=O)NC)c3)cc2)O[C@H](CF)[C@H]1OCCCC
InChIInChI=1S/C32H46FNO6/c1-5-8-18-36-28-27(22-33)40-32(30(38-20-10-7-3)29(28)37-19-9-6-2)39-26-16-14-23(15-17-26)24-12-11-13-25(21-24)31(35)34-4/h11-17,21,27-30,32H,5-10,18-20,22H2,1-4H3,(H,34,35)/t27-,28-,29+,30+,32+/m1/s1
InChIKeyGEICGTBPHCEBNL-SGFBLBLDSA-N
MW559.72 g/mol
LogP6.34
Rot. Bonds17

About N-methyl-3-[4-[(2R,3S,4S,5S,6S)-3,4,5-tributoxy-6-(fluoromethyl)oxan-2-yl]oxyphenyl]benzamide

N-methyl-3-[4-[(2R,3S,4S,5S,6S)-3,4,5-tributoxy-6-(fluoromethyl)oxan-2-yl]oxyphenyl]benzamide (PubChem CID 90443530) has the molecular formula C32H46FNO6 and a molecular weight of 559.72 g/mol. Its IUPAC name is N-methyl-3-[4-[(2R,3S,4S,5S,6S)-3,4,5-tributoxy-6-(fluoromethyl)oxan-2-yl]oxyphenyl]benzamide.

Molecular Properties

Compound NameN-methyl-3-[4-[(2R,3S,4S,5S,6S)-3,4,5-tributoxy-6-(fluoromethyl)oxan-2-yl]oxyphenyl]benzamide
PubChem CID90443530
Molecular FormulaC32H46FNO6
Molecular Weight559.72 g/mol
Exact Mass559.33
IUPAC NameN-methyl-3-[4-[(2R,3S,4S,5S,6S)-3,4,5-tributoxy-6-(fluoromethyl)oxan-2-yl]oxyphenyl]benzamide
SMILESCCCCO[C@@H]1[C@H](OCCCC)[C@@H](Oc2ccc(-c3cccc(C(=O)NC)c3)cc2)O[C@H](CF)[C@H]1OCCCC
InChIInChI=1S/C32H46FNO6/c1-5-8-18-36-28-27(22-33)40-32(30(38-20-10-7-3)29(28)37-19-9-6-2)39-26-16-14-23(15-17-26)24-12-11-13-25(21-24)31(35)34-4/h11-17,21,27-30,32H,5-10,18-20,22H2,1-4H3,(H,34,35)/t27-,28-,29+,30+,32+/m1/s1
InChIKeyGEICGTBPHCEBNL-SGFBLBLDSA-N
XLogP6.34
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.72
LogP ≤ 56.34
H-Bond Donors ≤ 51
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 N-methyl-3-[4-[(2R,3S,4S,5S,6S)-3,4,5-tributoxy-6-(fluoromethyl)oxan-2-yl]oxyphenyl]benzamide?
The IUPAC name of N-methyl-3-[4-[(2R,3S,4S,5S,6S)-3,4,5-tributoxy-6-(fluoromethyl)oxan-2-yl]oxyphenyl]benzamide (CID 90443530) is N-methyl-3-[4-[(2R,3S,4S,5S,6S)-3,4,5-tributoxy-6-(fluoromethyl)oxan-2-yl]oxyphenyl]benzamide.
What is the SMILES notation for N-methyl-3-[4-[(2R,3S,4S,5S,6S)-3,4,5-tributoxy-6-(fluoromethyl)oxan-2-yl]oxyphenyl]benzamide?
The canonical SMILES for N-methyl-3-[4-[(2R,3S,4S,5S,6S)-3,4,5-tributoxy-6-(fluoromethyl)oxan-2-yl]oxyphenyl]benzamide is CCCCO[C@@H]1[C@H](OCCCC)[C@@H](Oc2ccc(-c3cccc(C(=O)NC)c3)cc2)O[C@H](CF)[C@H]1OCCCC.
What is the InChIKey of N-methyl-3-[4-[(2R,3S,4S,5S,6S)-3,4,5-tributoxy-6-(fluoromethyl)oxan-2-yl]oxyphenyl]benzamide?
The InChIKey is GEICGTBPHCEBNL-SGFBLBLDSA-N. The full InChI is InChI=1S/C32H46FNO6/c1-5-8-18-36-28-27(22-33)40-32(30(38-20-10-7-3)29(28)37-19-9-6-2)39-26-16-14-23(15-17-26)24-12-11-13-25(21-24)31(35)34-4/h11-17,21,27-30,32H,5-10,18-20,22H2,1-4H3,(H,34,35)/t27-,28-,29+,30+,32+/m1/s1.
What are the key properties of N-methyl-3-[4-[(2R,3S,4S,5S,6S)-3,4,5-tributoxy-6-(fluoromethyl)oxan-2-yl]oxyphenyl]benzamide?
N-methyl-3-[4-[(2R,3S,4S,5S,6S)-3,4,5-tributoxy-6-(fluoromethyl)oxan-2-yl]oxyphenyl]benzamide has a molecular weight of 559.72 g/mol, XLogP of 6.34, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[4-[(2R,3S,4S,5S,6S)-3,4,5-tributoxy-6-(fluoromethyl)oxan-2-yl]oxyphenyl]benzamide is sourced from PubChem (CID 90443530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).