(2R,3R,4S,5R,6R)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-6-[[1-[(3S,4R)-3-fluorooxan-4-yl]triazol-4-yl]methyl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol

C23H26ClF3N6O5 — CID 164914044

IUPAC(2R,3R,4S,5R,6R)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-6-[[1-[(3S,4R)-3-fluorooxan-4-yl]triazol-4-yl]methyl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol
SMILESCO[C@@H]1[C@@H](n2cc(-c3ccc(Cl)c(F)c3F)nn2)[C@@H](O)[C@@H](CO)O[C@@H]1Cc1cn([C@@H]2CCOC[C@H]2F)nn1
InChIInChI=1S/C23H26ClF3N6O5/c1-36-23-17(6-11-7-32(30-28-11)16-4-5-37-10-14(16)25)38-18(9-34)22(35)21(23)33-8-15(29-31-33)12-2-3-13(24)20(27)19(12)26/h2-3,7-8,14,16-18,21-23,34-35H,4-6,9-10H2,1H3/t14-,16-,17-,18-,21+,22+,23+/m1/s1
InChIKeyKHEPZSBFTMHKBB-SPPLKMMXSA-N
MW558.95 g/mol
LogP1.69
Rot. Bonds7

About (2R,3R,4S,5R,6R)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-6-[[1-[(3S,4R)-3-fluorooxan-4-yl]triazol-4-yl]methyl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol

(2R,3R,4S,5R,6R)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-6-[[1-[(3S,4R)-3-fluorooxan-4-yl]triazol-4-yl]methyl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol (PubChem CID 164914044) has the molecular formula C23H26ClF3N6O5 and a molecular weight of 558.95 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-6-[[1-[(3S,4R)-3-fluorooxan-4-yl]triazol-4-yl]methyl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6R)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-6-[[1-[(3S,4R)-3-fluorooxan-4-yl]triazol-4-yl]methyl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol
PubChem CID164914044
Molecular FormulaC23H26ClF3N6O5
Molecular Weight558.95 g/mol
Exact Mass558.16
IUPAC Name(2R,3R,4S,5R,6R)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-6-[[1-[(3S,4R)-3-fluorooxan-4-yl]triazol-4-yl]methyl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol
SMILESCO[C@@H]1[C@@H](n2cc(-c3ccc(Cl)c(F)c3F)nn2)[C@@H](O)[C@@H](CO)O[C@@H]1Cc1cn([C@@H]2CCOC[C@H]2F)nn1
InChIInChI=1S/C23H26ClF3N6O5/c1-36-23-17(6-11-7-32(30-28-11)16-4-5-37-10-14(16)25)38-18(9-34)22(35)21(23)33-8-15(29-31-33)12-2-3-13(24)20(27)19(12)26/h2-3,7-8,14,16-18,21-23,34-35H,4-6,9-10H2,1H3/t14-,16-,17-,18-,21+,22+,23+/m1/s1
InChIKeyKHEPZSBFTMHKBB-SPPLKMMXSA-N
XLogP1.69
TPSA129.57 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.95
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,5R,6R)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-6-[[1-[(3S,4R)-3-fluorooxan-4-yl]triazol-4-yl]methyl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-6-[[1-[(3S,4R)-3-fluorooxan-4-yl]triazol-4-yl]methyl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol?
The IUPAC name of (2R,3R,4S,5R,6R)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-6-[[1-[(3S,4R)-3-fluorooxan-4-yl]triazol-4-yl]methyl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol (CID 164914044) is (2R,3R,4S,5R,6R)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-6-[[1-[(3S,4R)-3-fluorooxan-4-yl]triazol-4-yl]methyl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol.
What is the SMILES notation for (2R,3R,4S,5R,6R)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-6-[[1-[(3S,4R)-3-fluorooxan-4-yl]triazol-4-yl]methyl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol?
The canonical SMILES for (2R,3R,4S,5R,6R)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-6-[[1-[(3S,4R)-3-fluorooxan-4-yl]triazol-4-yl]methyl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol is CO[C@@H]1[C@@H](n2cc(-c3ccc(Cl)c(F)c3F)nn2)[C@@H](O)[C@@H](CO)O[C@@H]1Cc1cn([C@@H]2CCOC[C@H]2F)nn1.
What is the InChIKey of (2R,3R,4S,5R,6R)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-6-[[1-[(3S,4R)-3-fluorooxan-4-yl]triazol-4-yl]methyl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol?
The InChIKey is KHEPZSBFTMHKBB-SPPLKMMXSA-N. The full InChI is InChI=1S/C23H26ClF3N6O5/c1-36-23-17(6-11-7-32(30-28-11)16-4-5-37-10-14(16)25)38-18(9-34)22(35)21(23)33-8-15(29-31-33)12-2-3-13(24)20(27)19(12)26/h2-3,7-8,14,16-18,21-23,34-35H,4-6,9-10H2,1H3/t14-,16-,17-,18-,21+,22+,23+/m1/s1.
What are the key properties of (2R,3R,4S,5R,6R)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-6-[[1-[(3S,4R)-3-fluorooxan-4-yl]triazol-4-yl]methyl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol?
(2R,3R,4S,5R,6R)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-6-[[1-[(3S,4R)-3-fluorooxan-4-yl]triazol-4-yl]methyl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol has a molecular weight of 558.95 g/mol, XLogP of 1.69, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6R)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-6-[[1-[(3S,4R)-3-fluorooxan-4-yl]triazol-4-yl]methyl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol is sourced from PubChem (CID 164914044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).