(2S)-2-(4,4-difluoro-1-hydroxycyclohexyl)-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-propan-2-ylacetamide

C26H33F5N4O6S — CID 156636635

IUPAC(2S)-2-(4,4-difluoro-1-hydroxycyclohexyl)-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-propan-2-ylacetamide
SMILESCO[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1S[C@H](C(=O)NC(C)C)C1(O)CCC(F)(F)CC1
InChIInChI=1S/C26H33F5N4O6S/c1-12(2)32-23(38)22(25(39)4-6-26(30,31)7-5-25)42-24-21(40-3)19(20(37)17(11-36)41-24)35-10-16(33-34-35)13-8-14(27)18(29)15(28)9-13/h8-10,12,17,19-22,24,36-37,39H,4-7,11H2,1-3H3,(H,32,38)/t17-,19+,20+,21-,22-,24+/m1/s1
InChIKeyOCUKZZZKUNMHLN-VZSOFXJDSA-N
MW624.63 g/mol
LogP2.56
Rot. Bonds9

About (2S)-2-(4,4-difluoro-1-hydroxycyclohexyl)-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-propan-2-ylacetamide

(2S)-2-(4,4-difluoro-1-hydroxycyclohexyl)-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-propan-2-ylacetamide (PubChem CID 156636635) 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)-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-propan-2-ylacetamide.

Molecular Properties

Compound Name(2S)-2-(4,4-difluoro-1-hydroxycyclohexyl)-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-propan-2-ylacetamide
PubChem CID156636635
Molecular FormulaC26H33F5N4O6S
Molecular Weight624.63 g/mol
Exact Mass624.20
IUPAC Name(2S)-2-(4,4-difluoro-1-hydroxycyclohexyl)-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-propan-2-ylacetamide
SMILESCO[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1S[C@H](C(=O)NC(C)C)C1(O)CCC(F)(F)CC1
InChIInChI=1S/C26H33F5N4O6S/c1-12(2)32-23(38)22(25(39)4-6-26(30,31)7-5-25)42-24-21(40-3)19(20(37)17(11-36)41-24)35-10-16(33-34-35)13-8-14(27)18(29)15(28)9-13/h8-10,12,17,19-22,24,36-37,39H,4-7,11H2,1-3H3,(H,32,38)/t17-,19+,20+,21-,22-,24+/m1/s1
InChIKeyOCUKZZZKUNMHLN-VZSOFXJDSA-N
XLogP2.56
TPSA138.96 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.63
LogP ≤ 52.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S)-2-(4,4-difluoro-1-hydroxycyclohexyl)-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-propan-2-ylacetamide with MolForge

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Related Compounds

N-[4-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylphenyl]acetamide
CID 122443531
(2R,3R,4S,5R,6S)-6-[(3R,4R,5S)-5-(4-cyclohexyltriazol-1-yl)-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
CID 155797744
N-[3-[1-[(3S,4R,5R)-4-hydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyloxan-3-yl]triazol-4-yl]phenyl]acetamide
CID 155797797
US10800804, Example S11
CID 140820574
(2R,3R,4S,5R,6S)-6-[(3R,4R,5S)-5-azido-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
CID 166634452
US10774102, Example 72
CID 122468051
US10774102, Example 76
CID 122468087
US10774102, Example 40
CID 122468091
US10774102, Example 86
CID 122468113
US10774102, Example 6
CID 122468146
US10774102, Example 35
CID 122468150
US10774102, Example 77
CID 140821049

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4,4-difluoro-1-hydroxycyclohexyl)-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-propan-2-ylacetamide?
The IUPAC name of (2S)-2-(4,4-difluoro-1-hydroxycyclohexyl)-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-propan-2-ylacetamide (CID 156636635) is (2S)-2-(4,4-difluoro-1-hydroxycyclohexyl)-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-propan-2-ylacetamide.
What is the SMILES notation for (2S)-2-(4,4-difluoro-1-hydroxycyclohexyl)-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-propan-2-ylacetamide?
The canonical SMILES for (2S)-2-(4,4-difluoro-1-hydroxycyclohexyl)-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-propan-2-ylacetamide is CO[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1S[C@H](C(=O)NC(C)C)C1(O)CCC(F)(F)CC1.
What is the InChIKey of (2S)-2-(4,4-difluoro-1-hydroxycyclohexyl)-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-propan-2-ylacetamide?
The InChIKey is OCUKZZZKUNMHLN-VZSOFXJDSA-N. The full InChI is InChI=1S/C26H33F5N4O6S/c1-12(2)32-23(38)22(25(39)4-6-26(30,31)7-5-25)42-24-21(40-3)19(20(37)17(11-36)41-24)35-10-16(33-34-35)13-8-14(27)18(29)15(28)9-13/h8-10,12,17,19-22,24,36-37,39H,4-7,11H2,1-3H3,(H,32,38)/t17-,19+,20+,21-,22-,24+/m1/s1.
What are the key properties of (2S)-2-(4,4-difluoro-1-hydroxycyclohexyl)-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-propan-2-ylacetamide?
(2S)-2-(4,4-difluoro-1-hydroxycyclohexyl)-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-propan-2-ylacetamide has a molecular weight of 624.63 g/mol, XLogP of 2.56, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4,4-difluoro-1-hydroxycyclohexyl)-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-propan-2-ylacetamide is sourced from PubChem (CID 156636635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).