2,4,5-trifluoro-N-(2-phenylethyl)-3-[(2R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide

C21H22F3NO7 — CID 87497576

IUPAC2,4,5-trifluoro-N-(2-phenylethyl)-3-[(2R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide
SMILESO=C(NCCc1ccccc1)c1cc(F)c(F)c(O[C@H]2OC(CO)C(O)C(O)C2O)c1F
InChIInChI=1S/C21H22F3NO7/c22-12-8-11(20(30)25-7-6-10-4-2-1-3-5-10)14(23)19(15(12)24)32-21-18(29)17(28)16(27)13(9-26)31-21/h1-5,8,13,16-18,21,26-29H,6-7,9H2,(H,25,30)/t13?,16?,17?,18?,21-/m1/s1
InChIKeyJIQNFAPCDRJACO-XGPAJDPESA-N
MW457.40 g/mol
LogP0.26
Rot. Bonds7

About 2,4,5-trifluoro-N-(2-phenylethyl)-3-[(2R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide

2,4,5-trifluoro-N-(2-phenylethyl)-3-[(2R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide (PubChem CID 87497576) has the molecular formula C21H22F3NO7 and a molecular weight of 457.40 g/mol. Its IUPAC name is 2,4,5-trifluoro-N-(2-phenylethyl)-3-[(2R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide.

Molecular Properties

Compound Name2,4,5-trifluoro-N-(2-phenylethyl)-3-[(2R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide
PubChem CID87497576
Molecular FormulaC21H22F3NO7
Molecular Weight457.40 g/mol
Exact Mass457.13
IUPAC Name2,4,5-trifluoro-N-(2-phenylethyl)-3-[(2R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide
SMILESO=C(NCCc1ccccc1)c1cc(F)c(F)c(O[C@H]2OC(CO)C(O)C(O)C2O)c1F
InChIInChI=1S/C21H22F3NO7/c22-12-8-11(20(30)25-7-6-10-4-2-1-3-5-10)14(23)19(15(12)24)32-21-18(29)17(28)16(27)13(9-26)31-21/h1-5,8,13,16-18,21,26-29H,6-7,9H2,(H,25,30)/t13?,16?,17?,18?,21-/m1/s1
InChIKeyJIQNFAPCDRJACO-XGPAJDPESA-N
XLogP0.26
TPSA128.48 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.40
LogP ≤ 50.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4,5-trifluoro-N-(2-phenylethyl)-3-[(2R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide?
The IUPAC name of 2,4,5-trifluoro-N-(2-phenylethyl)-3-[(2R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide (CID 87497576) is 2,4,5-trifluoro-N-(2-phenylethyl)-3-[(2R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide.
What is the SMILES notation for 2,4,5-trifluoro-N-(2-phenylethyl)-3-[(2R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide?
The canonical SMILES for 2,4,5-trifluoro-N-(2-phenylethyl)-3-[(2R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide is O=C(NCCc1ccccc1)c1cc(F)c(F)c(O[C@H]2OC(CO)C(O)C(O)C2O)c1F.
What is the InChIKey of 2,4,5-trifluoro-N-(2-phenylethyl)-3-[(2R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide?
The InChIKey is JIQNFAPCDRJACO-XGPAJDPESA-N. The full InChI is InChI=1S/C21H22F3NO7/c22-12-8-11(20(30)25-7-6-10-4-2-1-3-5-10)14(23)19(15(12)24)32-21-18(29)17(28)16(27)13(9-26)31-21/h1-5,8,13,16-18,21,26-29H,6-7,9H2,(H,25,30)/t13?,16?,17?,18?,21-/m1/s1.
What are the key properties of 2,4,5-trifluoro-N-(2-phenylethyl)-3-[(2R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide?
2,4,5-trifluoro-N-(2-phenylethyl)-3-[(2R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide has a molecular weight of 457.40 g/mol, XLogP of 0.26, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trifluoro-N-(2-phenylethyl)-3-[(2R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide is sourced from PubChem (CID 87497576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).