5,5,5-trifluoropentyl (2R,3R,4R,5R,6R)-5-acetamido-4-amino-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate

C16H25F5N2O7 — CID 118736922

IUPAC5,5,5-trifluoropentyl (2R,3R,4R,5R,6R)-5-acetamido-4-amino-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
SMILESCC(=O)N[C@@H]1[C@@H](N)[C@@H](F)[C@](F)(C(=O)OCCCCC(F)(F)F)O[C@H]1[C@H](O)[C@H](O)CO
InChIInChI=1S/C16H25F5N2O7/c1-7(25)23-10-9(22)13(17)16(21,30-12(10)11(27)8(26)6-24)14(28)29-5-3-2-4-15(18,19)20/h8-13,24,26-27H,2-6,22H2,1H3,(H,23,25)/t8-,9-,10-,11-,12-,13-,16-/m1/s1
InChIKeyFSEVELJDOKCTCD-CFQUAKNTSA-N
MW452.37 g/mol
LogP-0.79
Rot. Bonds9

About 5,5,5-trifluoropentyl (2R,3R,4R,5R,6R)-5-acetamido-4-amino-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate

5,5,5-trifluoropentyl (2R,3R,4R,5R,6R)-5-acetamido-4-amino-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate (PubChem CID 118736922) has the molecular formula C16H25F5N2O7 and a molecular weight of 452.37 g/mol. Its IUPAC name is 5,5,5-trifluoropentyl (2R,3R,4R,5R,6R)-5-acetamido-4-amino-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate.

Molecular Properties

Compound Name5,5,5-trifluoropentyl (2R,3R,4R,5R,6R)-5-acetamido-4-amino-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
PubChem CID118736922
Molecular FormulaC16H25F5N2O7
Molecular Weight452.37 g/mol
Exact Mass452.16
IUPAC Name5,5,5-trifluoropentyl (2R,3R,4R,5R,6R)-5-acetamido-4-amino-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
SMILESCC(=O)N[C@@H]1[C@@H](N)[C@@H](F)[C@](F)(C(=O)OCCCCC(F)(F)F)O[C@H]1[C@H](O)[C@H](O)CO
InChIInChI=1S/C16H25F5N2O7/c1-7(25)23-10-9(22)13(17)16(21,30-12(10)11(27)8(26)6-24)14(28)29-5-3-2-4-15(18,19)20/h8-13,24,26-27H,2-6,22H2,1H3,(H,23,25)/t8-,9-,10-,11-,12-,13-,16-/m1/s1
InChIKeyFSEVELJDOKCTCD-CFQUAKNTSA-N
XLogP-0.79
TPSA151.34 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.37
LogP ≤ 5-0.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5,5,5-trifluoropentyl (2R,3R,4R,5R,6R)-5-acetamido-4-amino-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2R,3R,4R,5R,6R)-5-acetamido-4-amino-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 118736817
methyl (2R,3R,4R,5R,6R)-5-acetamido-4-amino-6-[(1R,2R)-1,2-dihydroxy-3-methoxycarbonyloxypropyl]-2,3-difluorooxane-2-carboxylate
CID 118736942
5-acetamido-4-(diaminomethylideneamino)-2,3-difluoro-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 75576308
methyl (2R,3R,4R,5R,6R)-5-acetamido-4-amino-6-[(1R,2R)-3-(9H-fluoren-9-ylmethoxycarbonyloxy)-1,2-dihydroxypropyl]-2,3-difluorooxane-2-carboxylate
CID 118736945
(2R,3S,5R)-5-acetamido-4-azido-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 90360377
[(2S,3R,4R,5R,6R)-5-acetamido-4-(diaminomethylideneamino)-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]-ethoxyphosphinic acid
CID 166677176
ethyl 5-amino-4-(1-aminoethylideneamino)-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 118928137
(2S,3S,4R,5R,6R)-5-acetamido-3-fluoro-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 14101566
5-amino-4-(1-aminoethenylamino)-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 90360413
(4R,5R,6R)-5-acetamido-2,3-difluoro-4-[5-(methoxymethyl)triazol-1-yl]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 118933907
methyl (4S,5R,6R)-5-acetamido-2,4-dihydroxy-3-propan-2-ylidene-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate
CID 174895068
fluoro (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate
CID 174745852

Frequently Asked Questions

What is the IUPAC name of 5,5,5-trifluoropentyl (2R,3R,4R,5R,6R)-5-acetamido-4-amino-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?
The IUPAC name of 5,5,5-trifluoropentyl (2R,3R,4R,5R,6R)-5-acetamido-4-amino-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate (CID 118736922) is 5,5,5-trifluoropentyl (2R,3R,4R,5R,6R)-5-acetamido-4-amino-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate.
What is the SMILES notation for 5,5,5-trifluoropentyl (2R,3R,4R,5R,6R)-5-acetamido-4-amino-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?
The canonical SMILES for 5,5,5-trifluoropentyl (2R,3R,4R,5R,6R)-5-acetamido-4-amino-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate is CC(=O)N[C@@H]1[C@@H](N)[C@@H](F)[C@](F)(C(=O)OCCCCC(F)(F)F)O[C@H]1[C@H](O)[C@H](O)CO.
What is the InChIKey of 5,5,5-trifluoropentyl (2R,3R,4R,5R,6R)-5-acetamido-4-amino-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?
The InChIKey is FSEVELJDOKCTCD-CFQUAKNTSA-N. The full InChI is InChI=1S/C16H25F5N2O7/c1-7(25)23-10-9(22)13(17)16(21,30-12(10)11(27)8(26)6-24)14(28)29-5-3-2-4-15(18,19)20/h8-13,24,26-27H,2-6,22H2,1H3,(H,23,25)/t8-,9-,10-,11-,12-,13-,16-/m1/s1.
What are the key properties of 5,5,5-trifluoropentyl (2R,3R,4R,5R,6R)-5-acetamido-4-amino-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?
5,5,5-trifluoropentyl (2R,3R,4R,5R,6R)-5-acetamido-4-amino-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate has a molecular weight of 452.37 g/mol, XLogP of -0.79, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,5-trifluoropentyl (2R,3R,4R,5R,6R)-5-acetamido-4-amino-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate is sourced from PubChem (CID 118736922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).