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

C17H21F3N2O4 — CID 10248814

IUPAC2,2,2-trifluoro-N-[[(2S,5Z,6R)-5-hydroxyimino-6-methoxyoxan-2-yl]methyl]-N-[(1S)-1-phenylethyl]acetamide
SMILESCO[C@@H]1O[C@H](CN(C(=O)C(F)(F)F)[C@@H](C)c2ccccc2)CC/C1=N/O
InChIInChI=1S/C17H21F3N2O4/c1-11(12-6-4-3-5-7-12)22(16(23)17(18,19)20)10-13-8-9-14(21-24)15(25-2)26-13/h3-7,11,13,15,24H,8-10H2,1-2H3/b21-14-/t11-,13-,15+/m0/s1
InChIKeySGIDKVCEAQHVMO-JIRXTNAQSA-N
MW374.36 g/mol
LogP3.12
Rot. Bonds5

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

2,2,2-trifluoro-N-[[(2S,5Z,6R)-5-hydroxyimino-6-methoxyoxan-2-yl]methyl]-N-[(1S)-1-phenylethyl]acetamide (PubChem CID 10248814) has the molecular formula C17H21F3N2O4 and a molecular weight of 374.36 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[[(2S,5Z,6R)-5-hydroxyimino-6-methoxyoxan-2-yl]methyl]-N-[(1S)-1-phenylethyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[[(2S,5Z,6R)-5-hydroxyimino-6-methoxyoxan-2-yl]methyl]-N-[(1S)-1-phenylethyl]acetamide
PubChem CID10248814
Molecular FormulaC17H21F3N2O4
Molecular Weight374.36 g/mol
Exact Mass374.15
IUPAC Name2,2,2-trifluoro-N-[[(2S,5Z,6R)-5-hydroxyimino-6-methoxyoxan-2-yl]methyl]-N-[(1S)-1-phenylethyl]acetamide
SMILESCO[C@@H]1O[C@H](CN(C(=O)C(F)(F)F)[C@@H](C)c2ccccc2)CC/C1=N/O
InChIInChI=1S/C17H21F3N2O4/c1-11(12-6-4-3-5-7-12)22(16(23)17(18,19)20)10-13-8-9-14(21-24)15(25-2)26-13/h3-7,11,13,15,24H,8-10H2,1-2H3/b21-14-/t11-,13-,15+/m0/s1
InChIKeySGIDKVCEAQHVMO-JIRXTNAQSA-N
XLogP3.12
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.36
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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
[(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
2,2,2-trifluoro-N-[[(2R,5S,6R)-5-(hydroxyamino)-6-methoxyoxan-2-yl]methyl]-N-[(1S)-1-phenylethyl]acetamide
CID 10474644

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[[(2S,5Z,6R)-5-hydroxyimino-6-methoxyoxan-2-yl]methyl]-N-[(1S)-1-phenylethyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[[(2S,5Z,6R)-5-hydroxyimino-6-methoxyoxan-2-yl]methyl]-N-[(1S)-1-phenylethyl]acetamide (CID 10248814) is 2,2,2-trifluoro-N-[[(2S,5Z,6R)-5-hydroxyimino-6-methoxyoxan-2-yl]methyl]-N-[(1S)-1-phenylethyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[[(2S,5Z,6R)-5-hydroxyimino-6-methoxyoxan-2-yl]methyl]-N-[(1S)-1-phenylethyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[[(2S,5Z,6R)-5-hydroxyimino-6-methoxyoxan-2-yl]methyl]-N-[(1S)-1-phenylethyl]acetamide is CO[C@@H]1O[C@H](CN(C(=O)C(F)(F)F)[C@@H](C)c2ccccc2)CC/C1=N/O.
What is the InChIKey of 2,2,2-trifluoro-N-[[(2S,5Z,6R)-5-hydroxyimino-6-methoxyoxan-2-yl]methyl]-N-[(1S)-1-phenylethyl]acetamide?
The InChIKey is SGIDKVCEAQHVMO-JIRXTNAQSA-N. The full InChI is InChI=1S/C17H21F3N2O4/c1-11(12-6-4-3-5-7-12)22(16(23)17(18,19)20)10-13-8-9-14(21-24)15(25-2)26-13/h3-7,11,13,15,24H,8-10H2,1-2H3/b21-14-/t11-,13-,15+/m0/s1.
What are the key properties of 2,2,2-trifluoro-N-[[(2S,5Z,6R)-5-hydroxyimino-6-methoxyoxan-2-yl]methyl]-N-[(1S)-1-phenylethyl]acetamide?
2,2,2-trifluoro-N-[[(2S,5Z,6R)-5-hydroxyimino-6-methoxyoxan-2-yl]methyl]-N-[(1S)-1-phenylethyl]acetamide has a molecular weight of 374.36 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[[(2S,5Z,6R)-5-hydroxyimino-6-methoxyoxan-2-yl]methyl]-N-[(1S)-1-phenylethyl]acetamide is sourced from PubChem (CID 10248814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).