2-fluoro-N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-(4-phenyltriazol-1-yl)ethyl]oxan-3-yl]benzamide

C23H25FN4O3 — CID 54643793

IUPAC2-fluoro-N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-(4-phenyltriazol-1-yl)ethyl]oxan-3-yl]benzamide
SMILESO=C(N[C@H]1CC[C@@H](CCn2cc(-c3ccccc3)nn2)O[C@H]1CO)c1ccccc1F
InChIInChI=1S/C23H25FN4O3/c24-19-9-5-4-8-18(19)23(30)25-20-11-10-17(31-22(20)15-29)12-13-28-14-21(26-27-28)16-6-2-1-3-7-16/h1-9,14,17,20,22,29H,10-13,15H2,(H,25,30)/t17-,20-,22-/m0/s1
InChIKeyLXQZLSCKXROYOS-XJABCFGWSA-N
MW424.48 g/mol
LogP2.81
Rot. Bonds7

About 2-fluoro-N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-(4-phenyltriazol-1-yl)ethyl]oxan-3-yl]benzamide

2-fluoro-N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-(4-phenyltriazol-1-yl)ethyl]oxan-3-yl]benzamide (PubChem CID 54643793) has the molecular formula C23H25FN4O3 and a molecular weight of 424.48 g/mol. Its IUPAC name is 2-fluoro-N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-(4-phenyltriazol-1-yl)ethyl]oxan-3-yl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-(4-phenyltriazol-1-yl)ethyl]oxan-3-yl]benzamide
PubChem CID54643793
Molecular FormulaC23H25FN4O3
Molecular Weight424.48 g/mol
Exact Mass424.19
IUPAC Name2-fluoro-N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-(4-phenyltriazol-1-yl)ethyl]oxan-3-yl]benzamide
SMILESO=C(N[C@H]1CC[C@@H](CCn2cc(-c3ccccc3)nn2)O[C@H]1CO)c1ccccc1F
InChIInChI=1S/C23H25FN4O3/c24-19-9-5-4-8-18(19)23(30)25-20-11-10-17(31-22(20)15-29)12-13-28-14-21(26-27-28)16-6-2-1-3-7-16/h1-9,14,17,20,22,29H,10-13,15H2,(H,25,30)/t17-,20-,22-/m0/s1
InChIKeyLXQZLSCKXROYOS-XJABCFGWSA-N
XLogP2.81
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-fluoro-N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-[4-(2-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]benzamide
CID 54641606
2-fluoro-N-[(2R,3S,6R)-6-[2-[4-(1-hydroxycyclopentyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]benzamide
CID 54641052
N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-(4-phenyltriazol-1-yl)ethyl]oxan-3-yl]pyrazine-2-carboxamide
CID 54643918
N-[(2S,3S,6R)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-1,3-benzodioxole-5-carboxamide
CID 54638842
N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-(4-pyridin-2-yltriazol-1-yl)ethyl]oxan-3-yl]benzamide
CID 54644668
1-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-(4-phenyltriazol-1-yl)ethyl]oxan-3-yl]-3-(4-methoxyphenyl)urea
CID 54644052
1-(4-fluorophenyl)-3-[(2S,3S,6S)-6-[2-[4-(4-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]urea
CID 54644392
1-[(2S,3R,6R)-6-[2-[4-(4-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-propan-2-ylurea
CID 54640580
1-[(2R,3S,6R)-6-[2-[4-(4-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-propan-2-ylurea
CID 54640579
2-fluoro-N-[(2R,3R,6R)-6-[2-[4-(4-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]benzenesulfonamide
CID 54643784
1-(4-fluorophenyl)-3-[(2R,3R,6R)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]urea
CID 54644768
1-(4-fluorophenyl)-3-[(2R,3S,6R)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]urea
CID 54644767

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-(4-phenyltriazol-1-yl)ethyl]oxan-3-yl]benzamide?
The IUPAC name of 2-fluoro-N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-(4-phenyltriazol-1-yl)ethyl]oxan-3-yl]benzamide (CID 54643793) is 2-fluoro-N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-(4-phenyltriazol-1-yl)ethyl]oxan-3-yl]benzamide.
What is the SMILES notation for 2-fluoro-N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-(4-phenyltriazol-1-yl)ethyl]oxan-3-yl]benzamide?
The canonical SMILES for 2-fluoro-N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-(4-phenyltriazol-1-yl)ethyl]oxan-3-yl]benzamide is O=C(N[C@H]1CC[C@@H](CCn2cc(-c3ccccc3)nn2)O[C@H]1CO)c1ccccc1F.
What is the InChIKey of 2-fluoro-N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-(4-phenyltriazol-1-yl)ethyl]oxan-3-yl]benzamide?
The InChIKey is LXQZLSCKXROYOS-XJABCFGWSA-N. The full InChI is InChI=1S/C23H25FN4O3/c24-19-9-5-4-8-18(19)23(30)25-20-11-10-17(31-22(20)15-29)12-13-28-14-21(26-27-28)16-6-2-1-3-7-16/h1-9,14,17,20,22,29H,10-13,15H2,(H,25,30)/t17-,20-,22-/m0/s1.
What are the key properties of 2-fluoro-N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-(4-phenyltriazol-1-yl)ethyl]oxan-3-yl]benzamide?
2-fluoro-N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-(4-phenyltriazol-1-yl)ethyl]oxan-3-yl]benzamide has a molecular weight of 424.48 g/mol, XLogP of 2.81, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-(4-phenyltriazol-1-yl)ethyl]oxan-3-yl]benzamide is sourced from PubChem (CID 54643793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).