(2S)-2-[(5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-2-(pyridin-4-ylmethoxy)acetic acid

C22H21F3N4O7 — CID 154649792

About (2S)-2-[(5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-2-(pyridin-4-ylmethoxy)acetic acid

(2S)-2-[(5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-2-(pyridin-4-ylmethoxy)acetic acid (PubChem CID 154649792) has the molecular formula C22H21F3N4O7 and a molecular weight of 510.43 g/mol. Its IUPAC name is (2S)-2-[(5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-2-(pyridin-4-ylmethoxy)acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[(5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-2-(pyridin-4-ylmethoxy)acetic acid
• PubChem CID: 154649792
• Molecular Formula: C22H21F3N4O7
• Molecular Weight: 510.43 g/mol
• Exact Mass: 510.14
• IUPAC Name: (2S)-2-[(5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-2-(pyridin-4-ylmethoxy)acetic acid
• SMILES: O=C(O)[C@@H](OCc1ccncc1)C1OC(CO)[C@H](O)C(n2cc(-c3cc(F)c(F)c(F)c3)nn2)C1O
• InChI: InChI=1S/C22H21F3N4O7/c23-12-5-11(6-13(24)16(12)25)14-7-29(28-27-14)17-18(31)15(8-30)36-20(19(17)32)21(22(33)34)35-9-10-1-3-26-4-2-10/h1-7,15,17-21,30-32H,8-9H2,(H,33,34)/t15?,17?,18-,19?,20?,21-/m0/s1
• InChIKey: RRCSKZJXOQGUBT-DJGDVFNHSA-N
• XLogP: 0.45
• TPSA: 160.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.43
LogP ≤ 5	0.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-2-(pyridin-4-ylmethoxy)acetic acid?

The IUPAC name of (2S)-2-[(5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-2-(pyridin-4-ylmethoxy)acetic acid (CID 154649792) is (2S)-2-[(5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-2-(pyridin-4-ylmethoxy)acetic acid.

What is the SMILES notation for (2S)-2-[(5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-2-(pyridin-4-ylmethoxy)acetic acid?

The canonical SMILES for (2S)-2-[(5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-2-(pyridin-4-ylmethoxy)acetic acid is O=C(O)[C@@H](OCc1ccncc1)C1OC(CO)[C@H](O)C(n2cc(-c3cc(F)c(F)c(F)c3)nn2)C1O.

What is the InChIKey of (2S)-2-[(5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-2-(pyridin-4-ylmethoxy)acetic acid?

The InChIKey is RRCSKZJXOQGUBT-DJGDVFNHSA-N. The full InChI is InChI=1S/C22H21F3N4O7/c23-12-5-11(6-13(24)16(12)25)14-7-29(28-27-14)17-18(31)15(8-30)36-20(19(17)32)21(22(33)34)35-9-10-1-3-26-4-2-10/h1-7,15,17-21,30-32H,8-9H2,(H,33,34)/t15?,17?,18-,19?,20?,21-/m0/s1.

What are the key properties of (2S)-2-[(5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-2-(pyridin-4-ylmethoxy)acetic acid?

(2S)-2-[(5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-2-(pyridin-4-ylmethoxy)acetic acid has a molecular weight of 510.43 g/mol, XLogP of 0.45, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-2-(pyridin-4-ylmethoxy)acetic acid is sourced from PubChem (CID 154649792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).