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

C32H29FN4O5 — CID 142471628

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

N-benzyl-N-[(2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]naphthalene-2-carboxamide (PubChem CID 142471628) has the molecular formula C32H29FN4O5 and a molecular weight of 568.61 g/mol. Its IUPAC name is N-benzyl-N-[(2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]naphthalene-2-carboxamide.

Molecular Properties

• Compound Name: N-benzyl-N-[(2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]naphthalene-2-carboxamide
• PubChem CID: 142471628
• Molecular Formula: C32H29FN4O5
• Molecular Weight: 568.61 g/mol
• Exact Mass: 568.21
• IUPAC Name: N-benzyl-N-[(2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]naphthalene-2-carboxamide
• SMILES: O=C(c1ccc2ccccc2c1)N(Cc1ccccc1)[C@@H]1O[C@H](CO)[C@H](O)[C@H](n2cc(-c3cccc(F)c3)nn2)[C@H]1O
• InChI: InChI=1S/C32H29FN4O5/c33-25-12-6-11-23(16-25)26-18-37(35-34-26)28-29(39)27(19-38)42-32(30(28)40)36(17-20-7-2-1-3-8-20)31(41)24-14-13-21-9-4-5-10-22(21)15-24/h1-16,18,27-30,32,38-40H,17,19H2/t27-,28+,29+,30-,32-/m1/s1
• InChIKey: QNRRURDXCJGXDB-UAHJUHPCSA-N
• XLogP: 3.56
• TPSA: 120.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.61
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]naphthalene-2-carboxamide?

The IUPAC name of N-benzyl-N-[(2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]naphthalene-2-carboxamide (CID 142471628) is N-benzyl-N-[(2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]naphthalene-2-carboxamide.

What is the SMILES notation for N-benzyl-N-[(2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]naphthalene-2-carboxamide?

The canonical SMILES for N-benzyl-N-[(2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]naphthalene-2-carboxamide is O=C(c1ccc2ccccc2c1)N(Cc1ccccc1)[C@@H]1O[C@H](CO)[C@H](O)[C@H](n2cc(-c3cccc(F)c3)nn2)[C@H]1O.

What is the InChIKey of N-benzyl-N-[(2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]naphthalene-2-carboxamide?

The InChIKey is QNRRURDXCJGXDB-UAHJUHPCSA-N. The full InChI is InChI=1S/C32H29FN4O5/c33-25-12-6-11-23(16-25)26-18-37(35-34-26)28-29(39)27(19-38)42-32(30(28)40)36(17-20-7-2-1-3-8-20)31(41)24-14-13-21-9-4-5-10-22(21)15-24/h1-16,18,27-30,32,38-40H,17,19H2/t27-,28+,29+,30-,32-/m1/s1.

What are the key properties of N-benzyl-N-[(2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]naphthalene-2-carboxamide?

N-benzyl-N-[(2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]naphthalene-2-carboxamide has a molecular weight of 568.61 g/mol, XLogP of 3.56, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-N-[(2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]naphthalene-2-carboxamide is sourced from PubChem (CID 142471628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).