N-[[(2S,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-4-fluoronaphthalene-1-carboxamide

C26H22F4N4O5 — CID 154815575

IUPACN-[[(2S,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-4-fluoronaphthalene-1-carboxamide
SMILESO=C(NC[C@@H]1O[C@H](CO)[C@H](O)[C@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O)c1ccc(F)c2ccccc12
InChIInChI=1S/C26H22F4N4O5/c27-16-6-5-15(13-3-1-2-4-14(13)16)26(38)31-9-20-24(36)23(25(37)21(11-35)39-20)34-10-19(32-33-34)12-7-17(28)22(30)18(29)8-12/h1-8,10,20-21,23-25,35-37H,9,11H2,(H,31,38)/t20-,21+,23+,24-,25-/m0/s1
InChIKeyUVZZHSXMYYDTDY-LKWPAVRVSA-N
MW546.48 g/mol
LogP2.11
Rot. Bonds6

About N-[[(2S,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-4-fluoronaphthalene-1-carboxamide

N-[[(2S,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-4-fluoronaphthalene-1-carboxamide (PubChem CID 154815575) has the molecular formula C26H22F4N4O5 and a molecular weight of 546.48 g/mol. Its IUPAC name is N-[[(2S,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-4-fluoronaphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[[(2S,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-4-fluoronaphthalene-1-carboxamide
PubChem CID154815575
Molecular FormulaC26H22F4N4O5
Molecular Weight546.48 g/mol
Exact Mass546.15
IUPAC NameN-[[(2S,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-4-fluoronaphthalene-1-carboxamide
SMILESO=C(NC[C@@H]1O[C@H](CO)[C@H](O)[C@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O)c1ccc(F)c2ccccc12
InChIInChI=1S/C26H22F4N4O5/c27-16-6-5-15(13-3-1-2-4-14(13)16)26(38)31-9-20-24(36)23(25(37)21(11-35)39-20)34-10-19(32-33-34)12-7-17(28)22(30)18(29)8-12/h1-8,10,20-21,23-25,35-37H,9,11H2,(H,31,38)/t20-,21+,23+,24-,25-/m0/s1
InChIKeyUVZZHSXMYYDTDY-LKWPAVRVSA-N
XLogP2.11
TPSA129.73 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.48
LogP ≤ 52.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-4-fluoronaphthalene-1-carboxamide?
The IUPAC name of N-[[(2S,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-4-fluoronaphthalene-1-carboxamide (CID 154815575) is N-[[(2S,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-4-fluoronaphthalene-1-carboxamide.
What is the SMILES notation for N-[[(2S,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-4-fluoronaphthalene-1-carboxamide?
The canonical SMILES for N-[[(2S,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-4-fluoronaphthalene-1-carboxamide is O=C(NC[C@@H]1O[C@H](CO)[C@H](O)[C@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O)c1ccc(F)c2ccccc12.
What is the InChIKey of N-[[(2S,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-4-fluoronaphthalene-1-carboxamide?
The InChIKey is UVZZHSXMYYDTDY-LKWPAVRVSA-N. The full InChI is InChI=1S/C26H22F4N4O5/c27-16-6-5-15(13-3-1-2-4-14(13)16)26(38)31-9-20-24(36)23(25(37)21(11-35)39-20)34-10-19(32-33-34)12-7-17(28)22(30)18(29)8-12/h1-8,10,20-21,23-25,35-37H,9,11H2,(H,31,38)/t20-,21+,23+,24-,25-/m0/s1.
What are the key properties of N-[[(2S,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-4-fluoronaphthalene-1-carboxamide?
N-[[(2S,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-4-fluoronaphthalene-1-carboxamide has a molecular weight of 546.48 g/mol, XLogP of 2.11, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-4-fluoronaphthalene-1-carboxamide is sourced from PubChem (CID 154815575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).