N-[[(2S,5S)-5-azido-6-methoxyoxan-2-yl]methyl]-2,2,2-trifluoro-N-[(1R)-1-phenylethyl]acetamide

C17H21F3N4O3 — CID 10475223

IUPACN-[[(2S,5S)-5-azido-6-methoxyoxan-2-yl]methyl]-2,2,2-trifluoro-N-[(1R)-1-phenylethyl]acetamide
SMILESCOC1O[C@H](CN(C(=O)C(F)(F)F)[C@H](C)c2ccccc2)CC[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C17H21F3N4O3/c1-11(12-6-4-3-5-7-12)24(16(25)17(18,19)20)10-13-8-9-14(22-23-21)15(26-2)27-13/h3-7,11,13-15H,8-10H2,1-2H3/t11-,13+,14+,15?/m1/s1
InChIKeyYUVHTFZNHKRJMY-LKWLHFCZSA-N
MW386.37 g/mol
LogP3.97
Rot. Bonds6

About N-[[(2S,5S)-5-azido-6-methoxyoxan-2-yl]methyl]-2,2,2-trifluoro-N-[(1R)-1-phenylethyl]acetamide

N-[[(2S,5S)-5-azido-6-methoxyoxan-2-yl]methyl]-2,2,2-trifluoro-N-[(1R)-1-phenylethyl]acetamide (PubChem CID 10475223) has the molecular formula C17H21F3N4O3 and a molecular weight of 386.37 g/mol. Its IUPAC name is N-[[(2S,5S)-5-azido-6-methoxyoxan-2-yl]methyl]-2,2,2-trifluoro-N-[(1R)-1-phenylethyl]acetamide.

Molecular Properties

Compound NameN-[[(2S,5S)-5-azido-6-methoxyoxan-2-yl]methyl]-2,2,2-trifluoro-N-[(1R)-1-phenylethyl]acetamide
PubChem CID10475223
Molecular FormulaC17H21F3N4O3
Molecular Weight386.37 g/mol
Exact Mass386.16
IUPAC NameN-[[(2S,5S)-5-azido-6-methoxyoxan-2-yl]methyl]-2,2,2-trifluoro-N-[(1R)-1-phenylethyl]acetamide
SMILESCOC1O[C@H](CN(C(=O)C(F)(F)F)[C@H](C)c2ccccc2)CC[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C17H21F3N4O3/c1-11(12-6-4-3-5-7-12)24(16(25)17(18,19)20)10-13-8-9-14(22-23-21)15(26-2)27-13/h3-7,11,13-15H,8-10H2,1-2H3/t11-,13+,14+,15?/m1/s1
InChIKeyYUVHTFZNHKRJMY-LKWLHFCZSA-N
XLogP3.97
TPSA87.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.37
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

N-[(2R,3R,4S,6S)-6-ethoxy-3-hydroxy-2-(trifluoromethyl)oxan-4-yl]-2,2,2-trifluoro-N-[(1R)-1-phenylethyl]acetamide
CID 11697647
2,2,2-trifluoro-N-[[(2S,5E,6S)-5-hydroxyimino-6-methoxyoxan-2-yl]methyl]-N-[(1R)-1-phenylethyl]acetamide
CID 134886075
2,2,2-trifluoro-N-[[(2S,5R,6S)-5-(hydroxyamino)-6-methoxyoxan-2-yl]methyl]-N-[(1R)-1-phenylethyl]acetamide
CID 134886158
N-[[(2S,5R,6S)-5-acetamido-6-methoxyoxan-2-yl]methyl]-2,2,2-trifluoro-N-[(1R)-1-phenylethyl]acetamide
CID 134886159
N-[[(2S,5R,6S)-5-azido-6-methoxyoxan-2-yl]methyl]-2,2,2-trifluoro-N-[(1R)-1-phenylethyl]acetamide
CID 9977420
tert-butyl N-[(2S,3R,6S)-2-methoxy-6-[[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]methyl]oxan-3-yl]carbamate
CID 9981695
[(3R,6S)-3-azido-6-[[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]methyl]oxan-2-yl] nitrate
CID 10024961
tert-butyl N-[(2R,3S,6R)-2-methoxy-6-[[[(1S)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]methyl]oxan-3-yl]carbamate
CID 10072950
N-[[(2R,5S,6R)-5-amino-6-methoxyoxan-2-yl]methyl]-2,2,2-trifluoro-N-[(1S)-1-phenylethyl]acetamide
CID 10247937
2,2,2-trifluoro-N-[[(2S,5Z,6R)-5-hydroxyimino-6-methoxyoxan-2-yl]methyl]-N-[(1S)-1-phenylethyl]acetamide
CID 10248814
[(3S,6S)-3-azido-6-[[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]methyl]oxan-2-yl] nitrate
CID 10341891
N-[[(2R,5S,6R)-5-azido-6-methoxyoxan-2-yl]methyl]-2,2,2-trifluoro-N-[(1S)-1-phenylethyl]acetamide
CID 10362704

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,5S)-5-azido-6-methoxyoxan-2-yl]methyl]-2,2,2-trifluoro-N-[(1R)-1-phenylethyl]acetamide?
The IUPAC name of N-[[(2S,5S)-5-azido-6-methoxyoxan-2-yl]methyl]-2,2,2-trifluoro-N-[(1R)-1-phenylethyl]acetamide (CID 10475223) is N-[[(2S,5S)-5-azido-6-methoxyoxan-2-yl]methyl]-2,2,2-trifluoro-N-[(1R)-1-phenylethyl]acetamide.
What is the SMILES notation for N-[[(2S,5S)-5-azido-6-methoxyoxan-2-yl]methyl]-2,2,2-trifluoro-N-[(1R)-1-phenylethyl]acetamide?
The canonical SMILES for N-[[(2S,5S)-5-azido-6-methoxyoxan-2-yl]methyl]-2,2,2-trifluoro-N-[(1R)-1-phenylethyl]acetamide is COC1O[C@H](CN(C(=O)C(F)(F)F)[C@H](C)c2ccccc2)CC[C@@H]1N=[N+]=[N-].
What is the InChIKey of N-[[(2S,5S)-5-azido-6-methoxyoxan-2-yl]methyl]-2,2,2-trifluoro-N-[(1R)-1-phenylethyl]acetamide?
The InChIKey is YUVHTFZNHKRJMY-LKWLHFCZSA-N. The full InChI is InChI=1S/C17H21F3N4O3/c1-11(12-6-4-3-5-7-12)24(16(25)17(18,19)20)10-13-8-9-14(22-23-21)15(26-2)27-13/h3-7,11,13-15H,8-10H2,1-2H3/t11-,13+,14+,15?/m1/s1.
What are the key properties of N-[[(2S,5S)-5-azido-6-methoxyoxan-2-yl]methyl]-2,2,2-trifluoro-N-[(1R)-1-phenylethyl]acetamide?
N-[[(2S,5S)-5-azido-6-methoxyoxan-2-yl]methyl]-2,2,2-trifluoro-N-[(1R)-1-phenylethyl]acetamide has a molecular weight of 386.37 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,5S)-5-azido-6-methoxyoxan-2-yl]methyl]-2,2,2-trifluoro-N-[(1R)-1-phenylethyl]acetamide is sourced from PubChem (CID 10475223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).