N-[[(3S,4R,5R)-3,4-dihydroxy-5-[(4-phenyltriazol-1-yl)methyl]oxolan-3-yl]methyl]benzamide

C21H22N4O4 — CID 118652057

IUPACN-[[(3S,4R,5R)-3,4-dihydroxy-5-[(4-phenyltriazol-1-yl)methyl]oxolan-3-yl]methyl]benzamide
SMILESO=C(NC[C@]1(O)CO[C@H](Cn2cc(-c3ccccc3)nn2)[C@H]1O)c1ccccc1
InChIInChI=1S/C21H22N4O4/c26-19-18(12-25-11-17(23-24-25)15-7-3-1-4-8-15)29-14-21(19,28)13-22-20(27)16-9-5-2-6-10-16/h1-11,18-19,26,28H,12-14H2,(H,22,27)/t18-,19-,21+/m1/s1
InChIKeyVQUHBZHWNVAEQN-SBHAEUEKSA-N
MW394.43 g/mol
LogP0.87
Rot. Bonds6

About N-[[(3S,4R,5R)-3,4-dihydroxy-5-[(4-phenyltriazol-1-yl)methyl]oxolan-3-yl]methyl]benzamide

N-[[(3S,4R,5R)-3,4-dihydroxy-5-[(4-phenyltriazol-1-yl)methyl]oxolan-3-yl]methyl]benzamide (PubChem CID 118652057) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is N-[[(3S,4R,5R)-3,4-dihydroxy-5-[(4-phenyltriazol-1-yl)methyl]oxolan-3-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[[(3S,4R,5R)-3,4-dihydroxy-5-[(4-phenyltriazol-1-yl)methyl]oxolan-3-yl]methyl]benzamide
PubChem CID118652057
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC NameN-[[(3S,4R,5R)-3,4-dihydroxy-5-[(4-phenyltriazol-1-yl)methyl]oxolan-3-yl]methyl]benzamide
SMILESO=C(NC[C@]1(O)CO[C@H](Cn2cc(-c3ccccc3)nn2)[C@H]1O)c1ccccc1
InChIInChI=1S/C21H22N4O4/c26-19-18(12-25-11-17(23-24-25)15-7-3-1-4-8-15)29-14-21(19,28)13-22-20(27)16-9-5-2-6-10-16/h1-11,18-19,26,28H,12-14H2,(H,22,27)/t18-,19-,21+/m1/s1
InChIKeyVQUHBZHWNVAEQN-SBHAEUEKSA-N
XLogP0.87
TPSA109.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S,4R,5R)-3,4-dihydroxy-5-[(4-phenyltriazol-1-yl)methyl]oxolan-3-yl]methyl]benzamide?
The IUPAC name of N-[[(3S,4R,5R)-3,4-dihydroxy-5-[(4-phenyltriazol-1-yl)methyl]oxolan-3-yl]methyl]benzamide (CID 118652057) is N-[[(3S,4R,5R)-3,4-dihydroxy-5-[(4-phenyltriazol-1-yl)methyl]oxolan-3-yl]methyl]benzamide.
What is the SMILES notation for N-[[(3S,4R,5R)-3,4-dihydroxy-5-[(4-phenyltriazol-1-yl)methyl]oxolan-3-yl]methyl]benzamide?
The canonical SMILES for N-[[(3S,4R,5R)-3,4-dihydroxy-5-[(4-phenyltriazol-1-yl)methyl]oxolan-3-yl]methyl]benzamide is O=C(NC[C@]1(O)CO[C@H](Cn2cc(-c3ccccc3)nn2)[C@H]1O)c1ccccc1.
What is the InChIKey of N-[[(3S,4R,5R)-3,4-dihydroxy-5-[(4-phenyltriazol-1-yl)methyl]oxolan-3-yl]methyl]benzamide?
The InChIKey is VQUHBZHWNVAEQN-SBHAEUEKSA-N. The full InChI is InChI=1S/C21H22N4O4/c26-19-18(12-25-11-17(23-24-25)15-7-3-1-4-8-15)29-14-21(19,28)13-22-20(27)16-9-5-2-6-10-16/h1-11,18-19,26,28H,12-14H2,(H,22,27)/t18-,19-,21+/m1/s1.
What are the key properties of N-[[(3S,4R,5R)-3,4-dihydroxy-5-[(4-phenyltriazol-1-yl)methyl]oxolan-3-yl]methyl]benzamide?
N-[[(3S,4R,5R)-3,4-dihydroxy-5-[(4-phenyltriazol-1-yl)methyl]oxolan-3-yl]methyl]benzamide has a molecular weight of 394.43 g/mol, XLogP of 0.87, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,4R,5R)-3,4-dihydroxy-5-[(4-phenyltriazol-1-yl)methyl]oxolan-3-yl]methyl]benzamide is sourced from PubChem (CID 118652057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).