N-[(2S,3S,6R)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-1,3-benzodioxole-5-carboxamide

C24H25FN4O5 — CID 54638842

IUPACN-[(2S,3S,6R)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(N[C@H]1CC[C@H](CCn2cc(-c3ccccc3F)nn2)O[C@@H]1CO)c1ccc2c(c1)OCO2
InChIInChI=1S/C24H25FN4O5/c25-18-4-2-1-3-17(18)20-12-29(28-27-20)10-9-16-6-7-19(23(13-30)34-16)26-24(31)15-5-8-21-22(11-15)33-14-32-21/h1-5,8,11-12,16,19,23,30H,6-7,9-10,13-14H2,(H,26,31)/t16-,19+,23-/m1/s1
InChIKeyRQZDEGSLOUOYBH-BVZALQNUSA-N
MW468.49 g/mol
LogP2.54
Rot. Bonds7

About N-[(2S,3S,6R)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-1,3-benzodioxole-5-carboxamide

N-[(2S,3S,6R)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 54638842) has the molecular formula C24H25FN4O5 and a molecular weight of 468.49 g/mol. Its IUPAC name is N-[(2S,3S,6R)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S,3S,6R)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-1,3-benzodioxole-5-carboxamide
PubChem CID54638842
Molecular FormulaC24H25FN4O5
Molecular Weight468.49 g/mol
Exact Mass468.18
IUPAC NameN-[(2S,3S,6R)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(N[C@H]1CC[C@H](CCn2cc(-c3ccccc3F)nn2)O[C@@H]1CO)c1ccc2c(c1)OCO2
InChIInChI=1S/C24H25FN4O5/c25-18-4-2-1-3-17(18)20-12-29(28-27-20)10-9-16-6-7-19(23(13-30)34-16)26-24(31)15-5-8-21-22(11-15)33-14-32-21/h1-5,8,11-12,16,19,23,30H,6-7,9-10,13-14H2,(H,26,31)/t16-,19+,23-/m1/s1
InChIKeyRQZDEGSLOUOYBH-BVZALQNUSA-N
XLogP2.54
TPSA107.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.49
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(2S,3R,6R)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-2-pyridin-3-ylacetamide
CID 54643560
1-(4-fluorophenyl)-3-[(2R,3S,6R)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]urea
CID 54644767
1-(4-fluorophenyl)-3-[(2R,3R,6R)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]urea
CID 54644768
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,6S)-2-(hydroxymethyl)-6-[2-(4-phenyltriazol-1-yl)ethyl]oxan-3-yl]benzamide
CID 54643793
1-[(2R,3R,6S)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(4-methoxyphenyl)urea
CID 54642467
1-[(2R,3S,6R)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(4-methoxyphenyl)urea
CID 54642461
N-[2-[(2S,5S,6R)-5-[(2-fluorobenzoyl)amino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 54641048
N-[2-[(2S,5S,6S)-5-[(2-fluorobenzoyl)amino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 54641045
N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-(4-pyridin-2-yltriazol-1-yl)ethyl]oxan-3-yl]benzamide
CID 54644668
4-chloro-N-[(2S,3R,6S)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]benzenesulfonamide
CID 54643922
4-chloro-N-[(2R,3R,6R)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]benzenesulfonamide
CID 54643924

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,6R)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of 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) is N-[(2S,3S,6R)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(2S,3S,6R)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(2S,3S,6R)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-1,3-benzodioxole-5-carboxamide is O=C(N[C@H]1CC[C@H](CCn2cc(-c3ccccc3F)nn2)O[C@@H]1CO)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(2S,3S,6R)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is RQZDEGSLOUOYBH-BVZALQNUSA-N. The full InChI is InChI=1S/C24H25FN4O5/c25-18-4-2-1-3-17(18)20-12-29(28-27-20)10-9-16-6-7-19(23(13-30)34-16)26-24(31)15-5-8-21-22(11-15)33-14-32-21/h1-5,8,11-12,16,19,23,30H,6-7,9-10,13-14H2,(H,26,31)/t16-,19+,23-/m1/s1.
What are the key properties of N-[(2S,3S,6R)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-1,3-benzodioxole-5-carboxamide?
N-[(2S,3S,6R)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 468.49 g/mol, XLogP of 2.54, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,6R)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 54638842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).