4-[1-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-2-[ethyl(methyl)amino]-2-oxoethyl]-4-hydroxypiperidine-1-carboxylic acid

C25H32F3N5O8S — CID 174157641

About 4-[1-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-2-[ethyl(methyl)amino]-2-oxoethyl]-4-hydroxypiperidine-1-carboxylic acid

4-[1-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-2-[ethyl(methyl)amino]-2-oxoethyl]-4-hydroxypiperidine-1-carboxylic acid (PubChem CID 174157641) has the molecular formula C25H32F3N5O8S and a molecular weight of 619.62 g/mol. Its IUPAC name is 4-[1-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-2-[ethyl(methyl)amino]-2-oxoethyl]-4-hydroxypiperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[1-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-2-[ethyl(methyl)amino]-2-oxoethyl]-4-hydroxypiperidine-1-carboxylic acid
• PubChem CID: 174157641
• Molecular Formula: C25H32F3N5O8S
• Molecular Weight: 619.62 g/mol
• Exact Mass: 619.19
• IUPAC Name: 4-[1-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-2-[ethyl(methyl)amino]-2-oxoethyl]-4-hydroxypiperidine-1-carboxylic acid
• SMILES: CCN(C)C(=O)C(S[C@@H]1O[C@H](CO)[C@H](O)[C@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O)C1(O)CCN(C(=O)O)CC1
• InChI: InChI=1S/C25H32F3N5O8S/c1-3-31(2)22(37)21(25(40)4-6-32(7-5-25)24(38)39)42-23-20(36)18(19(35)16(11-34)41-23)33-10-15(29-30-33)12-8-13(26)17(28)14(27)9-12/h8-10,16,18-21,23,34-36,40H,3-7,11H2,1-2H3,(H,38,39)/t16-,18+,19+,20-,21?,23+/m1/s1
• InChIKey: UNIUECDZNFDEDT-CNJQPJMCSA-N
• XLogP: 0.43
• TPSA: 181.71 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.62
LogP ≤ 5	0.43
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-2-[ethyl(methyl)amino]-2-oxoethyl]-4-hydroxypiperidine-1-carboxylic acid?

The IUPAC name of 4-[1-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-2-[ethyl(methyl)amino]-2-oxoethyl]-4-hydroxypiperidine-1-carboxylic acid (CID 174157641) is 4-[1-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-2-[ethyl(methyl)amino]-2-oxoethyl]-4-hydroxypiperidine-1-carboxylic acid.

What is the SMILES notation for 4-[1-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-2-[ethyl(methyl)amino]-2-oxoethyl]-4-hydroxypiperidine-1-carboxylic acid?

The canonical SMILES for 4-[1-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-2-[ethyl(methyl)amino]-2-oxoethyl]-4-hydroxypiperidine-1-carboxylic acid is CCN(C)C(=O)C(S[C@@H]1O[C@H](CO)[C@H](O)[C@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O)C1(O)CCN(C(=O)O)CC1.

What is the InChIKey of 4-[1-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-2-[ethyl(methyl)amino]-2-oxoethyl]-4-hydroxypiperidine-1-carboxylic acid?

The InChIKey is UNIUECDZNFDEDT-CNJQPJMCSA-N. The full InChI is InChI=1S/C25H32F3N5O8S/c1-3-31(2)22(37)21(25(40)4-6-32(7-5-25)24(38)39)42-23-20(36)18(19(35)16(11-34)41-23)33-10-15(29-30-33)12-8-13(26)17(28)14(27)9-12/h8-10,16,18-21,23,34-36,40H,3-7,11H2,1-2H3,(H,38,39)/t16-,18+,19+,20-,21?,23+/m1/s1.

What are the key properties of 4-[1-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-2-[ethyl(methyl)amino]-2-oxoethyl]-4-hydroxypiperidine-1-carboxylic acid?

4-[1-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-2-[ethyl(methyl)amino]-2-oxoethyl]-4-hydroxypiperidine-1-carboxylic acid has a molecular weight of 619.62 g/mol, XLogP of 0.43, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-2-[ethyl(methyl)amino]-2-oxoethyl]-4-hydroxypiperidine-1-carboxylic acid is sourced from PubChem (CID 174157641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).