N-[4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-methyl-3-(trifluoromethyl)benzamide

C23H22F4N4O5 — CID 146408021

About N-[4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-methyl-3-(trifluoromethyl)benzamide

N-[4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-methyl-3-(trifluoromethyl)benzamide (PubChem CID 146408021) has the molecular formula C23H22F4N4O5 and a molecular weight of 510.44 g/mol. Its IUPAC name is N-[4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-methyl-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-methyl-3-(trifluoromethyl)benzamide
• PubChem CID: 146408021
• Molecular Formula: C23H22F4N4O5
• Molecular Weight: 510.44 g/mol
• Exact Mass: 510.15
• IUPAC Name: N-[4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-methyl-3-(trifluoromethyl)benzamide
• SMILES: CN(C(=O)c1cccc(C(F)(F)F)c1)C1OC(CO)C(O)C(n2cc(-c3cccc(F)c3)nn2)C1O
• InChI: InChI=1S/C23H22F4N4O5/c1-30(21(35)13-5-2-6-14(8-13)23(25,26)27)22-20(34)18(19(33)17(11-32)36-22)31-10-16(28-29-31)12-4-3-7-15(24)9-12/h2-10,17-20,22,32-34H,11H2,1H3
• InChIKey: FZOHUQZUMZTDJC-UHFFFAOYSA-N
• XLogP: 1.86
• TPSA: 120.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.44
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-methyl-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-methyl-3-(trifluoromethyl)benzamide (CID 146408021) is N-[4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-methyl-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-methyl-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-methyl-3-(trifluoromethyl)benzamide is CN(C(=O)c1cccc(C(F)(F)F)c1)C1OC(CO)C(O)C(n2cc(-c3cccc(F)c3)nn2)C1O.

What is the InChIKey of N-[4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-methyl-3-(trifluoromethyl)benzamide?

The InChIKey is FZOHUQZUMZTDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F4N4O5/c1-30(21(35)13-5-2-6-14(8-13)23(25,26)27)22-20(34)18(19(33)17(11-32)36-22)31-10-16(28-29-31)12-4-3-7-15(24)9-12/h2-10,17-20,22,32-34H,11H2,1H3.

What are the key properties of N-[4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-methyl-3-(trifluoromethyl)benzamide?

N-[4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-methyl-3-(trifluoromethyl)benzamide has a molecular weight of 510.44 g/mol, XLogP of 1.86, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-methyl-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 146408021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).