(2S)-2-(4,4-difluoro-1-hydroxycyclohexyl)-N-ethyl-2-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-N-methylacetamide

C26H33F5N4O6S — CID 156636584

About (2S)-2-(4,4-difluoro-1-hydroxycyclohexyl)-N-ethyl-2-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-N-methylacetamide

(2S)-2-(4,4-difluoro-1-hydroxycyclohexyl)-N-ethyl-2-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-N-methylacetamide (PubChem CID 156636584) has the molecular formula C26H33F5N4O6S and a molecular weight of 624.63 g/mol. Its IUPAC name is (2S)-2-(4,4-difluoro-1-hydroxycyclohexyl)-N-ethyl-2-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-N-methylacetamide.

Molecular Properties

• Compound Name: (2S)-2-(4,4-difluoro-1-hydroxycyclohexyl)-N-ethyl-2-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-N-methylacetamide
• PubChem CID: 156636584
• Molecular Formula: C26H33F5N4O6S
• Molecular Weight: 624.63 g/mol
• Exact Mass: 624.20
• IUPAC Name: (2S)-2-(4,4-difluoro-1-hydroxycyclohexyl)-N-ethyl-2-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-N-methylacetamide
• SMILES: CCN(C)C(=O)[C@@H](S[C@@H]1O[C@H](CO)[C@H](O)[C@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1OC)C1(O)CCC(F)(F)CC1
• InChI: InChI=1S/C26H33F5N4O6S/c1-4-34(2)23(38)22(25(39)5-7-26(30,31)8-6-25)42-24-21(40-3)19(20(37)17(12-36)41-24)35-11-16(32-33-35)13-9-14(27)18(29)15(28)10-13/h9-11,17,19-22,24,36-37,39H,4-8,12H2,1-3H3/t17-,19+,20+,21-,22-,24+/m1/s1
• InChIKey: KVXKJWQEETXGTC-VZSOFXJDSA-N
• XLogP: 2.52
• TPSA: 130.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.63
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	3
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-(4,4-difluoro-1-hydroxycyclohexyl)-N-ethyl-2-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-N-methylacetamide?

The IUPAC name of (2S)-2-(4,4-difluoro-1-hydroxycyclohexyl)-N-ethyl-2-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-N-methylacetamide (CID 156636584) is (2S)-2-(4,4-difluoro-1-hydroxycyclohexyl)-N-ethyl-2-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-N-methylacetamide.

What is the SMILES notation for (2S)-2-(4,4-difluoro-1-hydroxycyclohexyl)-N-ethyl-2-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-N-methylacetamide?

The canonical SMILES for (2S)-2-(4,4-difluoro-1-hydroxycyclohexyl)-N-ethyl-2-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-N-methylacetamide is CCN(C)C(=O)[C@@H](S[C@@H]1O[C@H](CO)[C@H](O)[C@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1OC)C1(O)CCC(F)(F)CC1.

What is the InChIKey of (2S)-2-(4,4-difluoro-1-hydroxycyclohexyl)-N-ethyl-2-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-N-methylacetamide?

The InChIKey is KVXKJWQEETXGTC-VZSOFXJDSA-N. The full InChI is InChI=1S/C26H33F5N4O6S/c1-4-34(2)23(38)22(25(39)5-7-26(30,31)8-6-25)42-24-21(40-3)19(20(37)17(12-36)41-24)35-11-16(32-33-35)13-9-14(27)18(29)15(28)10-13/h9-11,17,19-22,24,36-37,39H,4-8,12H2,1-3H3/t17-,19+,20+,21-,22-,24+/m1/s1.

What are the key properties of (2S)-2-(4,4-difluoro-1-hydroxycyclohexyl)-N-ethyl-2-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-N-methylacetamide?

(2S)-2-(4,4-difluoro-1-hydroxycyclohexyl)-N-ethyl-2-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-N-methylacetamide has a molecular weight of 624.63 g/mol, XLogP of 2.52, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(4,4-difluoro-1-hydroxycyclohexyl)-N-ethyl-2-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-N-methylacetamide is sourced from PubChem (CID 156636584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).