3-[(R)-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-[2-(trifluoromethyl)phenyl]methyl]-3-hydroxyazetidine-1-carboxylic acid

C26H24F6N4O7S — CID 174165415

IUPAC3-[(R)-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-[2-(trifluoromethyl)phenyl]methyl]-3-hydroxyazetidine-1-carboxylic acid
SMILESO=C(O)N1CC(O)([C@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)[C@H]2O)c2ccccc2C(F)(F)F)C1
InChIInChI=1S/C26H24F6N4O7S/c27-14-5-11(6-15(28)18(14)29)16-7-36(34-33-16)19-20(38)17(8-37)43-23(21(19)39)44-22(25(42)9-35(10-25)24(40)41)12-3-1-2-4-13(12)26(30,31)32/h1-7,17,19-23,37-39,42H,8-10H2,(H,40,41)/t17-,19+,20+,21-,22-,23+/m1/s1
InChIKeyCACYCQXZVZTDMJ-ARQYYYJSSA-N
MW650.55 g/mol
LogP2.56
Rot. Bonds7

About 3-[(R)-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-[2-(trifluoromethyl)phenyl]methyl]-3-hydroxyazetidine-1-carboxylic acid

3-[(R)-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-[2-(trifluoromethyl)phenyl]methyl]-3-hydroxyazetidine-1-carboxylic acid (PubChem CID 174165415) has the molecular formula C26H24F6N4O7S and a molecular weight of 650.55 g/mol. Its IUPAC name is 3-[(R)-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-[2-(trifluoromethyl)phenyl]methyl]-3-hydroxyazetidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[(R)-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-[2-(trifluoromethyl)phenyl]methyl]-3-hydroxyazetidine-1-carboxylic acid
PubChem CID174165415
Molecular FormulaC26H24F6N4O7S
Molecular Weight650.55 g/mol
Exact Mass650.13
IUPAC Name3-[(R)-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-[2-(trifluoromethyl)phenyl]methyl]-3-hydroxyazetidine-1-carboxylic acid
SMILESO=C(O)N1CC(O)([C@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)[C@H]2O)c2ccccc2C(F)(F)F)C1
InChIInChI=1S/C26H24F6N4O7S/c27-14-5-11(6-15(28)18(14)29)16-7-36(34-33-16)19-20(38)17(8-37)43-23(21(19)39)44-22(25(42)9-35(10-25)24(40)41)12-3-1-2-4-13(12)26(30,31)32/h1-7,17,19-23,37-39,42H,8-10H2,(H,40,41)/t17-,19+,20+,21-,22-,23+/m1/s1
InChIKeyCACYCQXZVZTDMJ-ARQYYYJSSA-N
XLogP2.56
TPSA161.40 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.55
LogP ≤ 52.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-[(R)-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-[2-(trifluoromethyl)phenyl]methyl]-3-hydroxyazetidine-1-carboxylic acid with MolForge

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Related Compounds

N-cyclopropyl-4-[(S)-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-[2-(trifluoromethyl)phenyl]methyl]-4-hydroxypiperidine-1-carboxamide
CID 170692172
(2S,3R,4S,5R,6R)-2-[(3,3-difluoro-1-hydroxycyclobutyl)-[2-(trifluoromethyl)phenyl]methyl]sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol;2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 175716024
(2S,3R,4S,5R,6R)-2-[(R)-(1-hydroxy-3,3-dimethylcyclobutyl)-(2-methylphenyl)methyl]sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 156636741
(3R,6R)-2-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-6-(hydroxymethyl)-4-(4-phenyltriazol-1-yl)oxane-3,5-diol
CID 140820573
(3R,4S,6R)-2-(hydroxymethyl)-6-phenylsulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 122467994
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
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(R)-(4-hydroxyoxan-4-yl)-(3-methyl-2-pyridinyl)methyl]sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 156636719
(2S)-2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-N-ethyl-2-(1-hydroxycyclobutyl)-N-methylacetamide
CID 156636631
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(1R)-2-hydroxy-2-methyl-1-[2-(2-methylpropyl)phenyl]propyl]sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 156636748
(3R,4S,6R)-2-(hydroxymethyl)-6-naphthalen-2-ylsulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 140821042
2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-2-(4-hydroxyoxan-4-yl)-N-methyl-N-pyridin-3-ylacetamide
CID 170451366
(3R,6R)-2-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-6-(hydroxymethyl)-4-(4-pyridin-4-yltriazol-1-yl)oxane-3,5-diol
CID 153447825

Frequently Asked Questions

What is the IUPAC name of 3-[(R)-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-[2-(trifluoromethyl)phenyl]methyl]-3-hydroxyazetidine-1-carboxylic acid?
The IUPAC name of 3-[(R)-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-[2-(trifluoromethyl)phenyl]methyl]-3-hydroxyazetidine-1-carboxylic acid (CID 174165415) is 3-[(R)-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-[2-(trifluoromethyl)phenyl]methyl]-3-hydroxyazetidine-1-carboxylic acid.
What is the SMILES notation for 3-[(R)-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-[2-(trifluoromethyl)phenyl]methyl]-3-hydroxyazetidine-1-carboxylic acid?
The canonical SMILES for 3-[(R)-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-[2-(trifluoromethyl)phenyl]methyl]-3-hydroxyazetidine-1-carboxylic acid is O=C(O)N1CC(O)([C@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)[C@H]2O)c2ccccc2C(F)(F)F)C1.
What is the InChIKey of 3-[(R)-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-[2-(trifluoromethyl)phenyl]methyl]-3-hydroxyazetidine-1-carboxylic acid?
The InChIKey is CACYCQXZVZTDMJ-ARQYYYJSSA-N. The full InChI is InChI=1S/C26H24F6N4O7S/c27-14-5-11(6-15(28)18(14)29)16-7-36(34-33-16)19-20(38)17(8-37)43-23(21(19)39)44-22(25(42)9-35(10-25)24(40)41)12-3-1-2-4-13(12)26(30,31)32/h1-7,17,19-23,37-39,42H,8-10H2,(H,40,41)/t17-,19+,20+,21-,22-,23+/m1/s1.
What are the key properties of 3-[(R)-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-[2-(trifluoromethyl)phenyl]methyl]-3-hydroxyazetidine-1-carboxylic acid?
3-[(R)-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-[2-(trifluoromethyl)phenyl]methyl]-3-hydroxyazetidine-1-carboxylic acid has a molecular weight of 650.55 g/mol, XLogP of 2.56, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(R)-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-[2-(trifluoromethyl)phenyl]methyl]-3-hydroxyazetidine-1-carboxylic acid is sourced from PubChem (CID 174165415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).