(4R,5R,6R)-5-acetamido-4-(4,5-diphenyltriazol-1-yl)-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

C25H26F2N4O7 — CID 118933908

IUPAC(4R,5R,6R)-5-acetamido-4-(4,5-diphenyltriazol-1-yl)-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILESCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(F)(C(=O)O)C(F)[C@@H]1n1nnc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C25H26F2N4O7/c1-13(33)28-18-20(23(26)25(27,24(36)37)38-22(18)21(35)16(34)12-32)31-19(15-10-6-3-7-11-15)17(29-30-31)14-8-4-2-5-9-14/h2-11,16,18,20-23,32,34-35H,12H2,1H3,(H,28,33)(H,36,37)/t16-,18-,20-,21-,22-,23?,25?/m1/s1
InChIKeyJDMMFWJFJVXDTE-PFYCAXNYSA-N
MW532.50 g/mol
LogP0.86
Rot. Bonds8

About (4R,5R,6R)-5-acetamido-4-(4,5-diphenyltriazol-1-yl)-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

(4R,5R,6R)-5-acetamido-4-(4,5-diphenyltriazol-1-yl)-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (PubChem CID 118933908) has the molecular formula C25H26F2N4O7 and a molecular weight of 532.50 g/mol. Its IUPAC name is (4R,5R,6R)-5-acetamido-4-(4,5-diphenyltriazol-1-yl)-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

Molecular Properties

Compound Name(4R,5R,6R)-5-acetamido-4-(4,5-diphenyltriazol-1-yl)-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
PubChem CID118933908
Molecular FormulaC25H26F2N4O7
Molecular Weight532.50 g/mol
Exact Mass532.18
IUPAC Name(4R,5R,6R)-5-acetamido-4-(4,5-diphenyltriazol-1-yl)-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILESCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(F)(C(=O)O)C(F)[C@@H]1n1nnc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C25H26F2N4O7/c1-13(33)28-18-20(23(26)25(27,24(36)37)38-22(18)21(35)16(34)12-32)31-19(15-10-6-3-7-11-15)17(29-30-31)14-8-4-2-5-9-14/h2-11,16,18,20-23,32,34-35H,12H2,1H3,(H,28,33)(H,36,37)/t16-,18-,20-,21-,22-,23?,25?/m1/s1
InChIKeyJDMMFWJFJVXDTE-PFYCAXNYSA-N
XLogP0.86
TPSA167.03 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.50
LogP ≤ 50.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (4R,5R,6R)-5-acetamido-4-(4,5-diphenyltriazol-1-yl)-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid with MolForge

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Related Compounds

CID 70690606
CID 70690606
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CID 137640546
CID 137640546
CID 137644279
CID 137644279
CID 137651036
CID 137651036
CID 137653898
CID 137653898
CID 137654494
CID 137654494
CID 137656469
CID 137656469
CID 137660015
CID 137660015
CID 172441855
CID 172441855
CID 172443683
CID 172443683
CID 172463157
CID 172463157

Frequently Asked Questions

What is the IUPAC name of (4R,5R,6R)-5-acetamido-4-(4,5-diphenyltriazol-1-yl)-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The IUPAC name of (4R,5R,6R)-5-acetamido-4-(4,5-diphenyltriazol-1-yl)-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CID 118933908) is (4R,5R,6R)-5-acetamido-4-(4,5-diphenyltriazol-1-yl)-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.
What is the SMILES notation for (4R,5R,6R)-5-acetamido-4-(4,5-diphenyltriazol-1-yl)-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The canonical SMILES for (4R,5R,6R)-5-acetamido-4-(4,5-diphenyltriazol-1-yl)-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(F)(C(=O)O)C(F)[C@@H]1n1nnc(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of (4R,5R,6R)-5-acetamido-4-(4,5-diphenyltriazol-1-yl)-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The InChIKey is JDMMFWJFJVXDTE-PFYCAXNYSA-N. The full InChI is InChI=1S/C25H26F2N4O7/c1-13(33)28-18-20(23(26)25(27,24(36)37)38-22(18)21(35)16(34)12-32)31-19(15-10-6-3-7-11-15)17(29-30-31)14-8-4-2-5-9-14/h2-11,16,18,20-23,32,34-35H,12H2,1H3,(H,28,33)(H,36,37)/t16-,18-,20-,21-,22-,23?,25?/m1/s1.
What are the key properties of (4R,5R,6R)-5-acetamido-4-(4,5-diphenyltriazol-1-yl)-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
(4R,5R,6R)-5-acetamido-4-(4,5-diphenyltriazol-1-yl)-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid has a molecular weight of 532.50 g/mol, XLogP of 0.86, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R,6R)-5-acetamido-4-(4,5-diphenyltriazol-1-yl)-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 118933908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).