2,2,2-trifluoro-N-[(3S,4R,6S)-6-methoxy-2,4-dimethyl-3-phenylmethoxyoxan-4-yl]acetamide

C17H22F3NO4 — CID 135018708

IUPAC2,2,2-trifluoro-N-[(3S,4R,6S)-6-methoxy-2,4-dimethyl-3-phenylmethoxyoxan-4-yl]acetamide
SMILESCO[C@@H]1C[C@@](C)(NC(=O)C(F)(F)F)[C@H](OCc2ccccc2)C(C)O1
InChIInChI=1S/C17H22F3NO4/c1-11-14(24-10-12-7-5-4-6-8-12)16(2,9-13(23-3)25-11)21-15(22)17(18,19)20/h4-8,11,13-14H,9-10H2,1-3H3,(H,21,22)/t11?,13-,14+,16+/m0/s1
InChIKeySIBHWSJAHDQJMZ-QYEAHEDKSA-N
MW361.36 g/mol
LogP2.79
Rot. Bonds5

About 2,2,2-trifluoro-N-[(3S,4R,6S)-6-methoxy-2,4-dimethyl-3-phenylmethoxyoxan-4-yl]acetamide

2,2,2-trifluoro-N-[(3S,4R,6S)-6-methoxy-2,4-dimethyl-3-phenylmethoxyoxan-4-yl]acetamide (PubChem CID 135018708) has the molecular formula C17H22F3NO4 and a molecular weight of 361.36 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[(3S,4R,6S)-6-methoxy-2,4-dimethyl-3-phenylmethoxyoxan-4-yl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[(3S,4R,6S)-6-methoxy-2,4-dimethyl-3-phenylmethoxyoxan-4-yl]acetamide
PubChem CID135018708
Molecular FormulaC17H22F3NO4
Molecular Weight361.36 g/mol
Exact Mass361.15
IUPAC Name2,2,2-trifluoro-N-[(3S,4R,6S)-6-methoxy-2,4-dimethyl-3-phenylmethoxyoxan-4-yl]acetamide
SMILESCO[C@@H]1C[C@@](C)(NC(=O)C(F)(F)F)[C@H](OCc2ccccc2)C(C)O1
InChIInChI=1S/C17H22F3NO4/c1-11-14(24-10-12-7-5-4-6-8-12)16(2,9-13(23-3)25-11)21-15(22)17(18,19)20/h4-8,11,13-14H,9-10H2,1-3H3,(H,21,22)/t11?,13-,14+,16+/m0/s1
InChIKeySIBHWSJAHDQJMZ-QYEAHEDKSA-N
XLogP2.79
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2,2,2-trifluoro-N-[(3S,4R,6S)-6-methoxy-2,4-dimethyl-3-phenylmethoxyoxan-4-yl]acetamide with MolForge

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Related Compounds

Acetic acid 3-acetoxy-2-acetoxymethyl-5-acetylamino-6-benzyloxy-tetrahydro-pyran-4-yl ester
CID 538461
N-(6-methoxy-8-methyl-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-yl)acetamide
CID 384394
2-fluorobenzyl 3,4,6-tri-O-acetyl-2-(acetylamino)-2-deoxy-beta-D-glucopyranoside
CID 6617426
Bn-FucNAc
CID 156582324
(8-Acetamido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl) acetate
CID 291600
2,2,2-trifluoro-N-(6-methoxy-8-methyl-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-yl)acetamide
CID 384393
2,2,2-trifluoro-N-(6-methoxy-2-phenyl-8-propyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-yl)acetamide
CID 384395
N-[(1R)-1-[(3aS,4R,6S,7R,7aS)-6-methoxy-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]prop-2-enyl]-2,2,2-trifluoroacetamide
CID 134831716
[(3S,4R,6S)-6-methoxy-2,4-dimethyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] benzoate
CID 134863945
[(3S,4R,6R)-6-hydroxy-2,4-dimethyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] benzoate
CID 134863987
[(3S,4R,6R)-6-acetyloxy-2,4-dimethyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] benzoate
CID 134863989
[(2S,4R,5S)-4,6-dimethyl-5-phenylmethoxy-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl] acetate
CID 135019005

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[(3S,4R,6S)-6-methoxy-2,4-dimethyl-3-phenylmethoxyoxan-4-yl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[(3S,4R,6S)-6-methoxy-2,4-dimethyl-3-phenylmethoxyoxan-4-yl]acetamide (CID 135018708) is 2,2,2-trifluoro-N-[(3S,4R,6S)-6-methoxy-2,4-dimethyl-3-phenylmethoxyoxan-4-yl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[(3S,4R,6S)-6-methoxy-2,4-dimethyl-3-phenylmethoxyoxan-4-yl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[(3S,4R,6S)-6-methoxy-2,4-dimethyl-3-phenylmethoxyoxan-4-yl]acetamide is CO[C@@H]1C[C@@](C)(NC(=O)C(F)(F)F)[C@H](OCc2ccccc2)C(C)O1.
What is the InChIKey of 2,2,2-trifluoro-N-[(3S,4R,6S)-6-methoxy-2,4-dimethyl-3-phenylmethoxyoxan-4-yl]acetamide?
The InChIKey is SIBHWSJAHDQJMZ-QYEAHEDKSA-N. The full InChI is InChI=1S/C17H22F3NO4/c1-11-14(24-10-12-7-5-4-6-8-12)16(2,9-13(23-3)25-11)21-15(22)17(18,19)20/h4-8,11,13-14H,9-10H2,1-3H3,(H,21,22)/t11?,13-,14+,16+/m0/s1.
What are the key properties of 2,2,2-trifluoro-N-[(3S,4R,6S)-6-methoxy-2,4-dimethyl-3-phenylmethoxyoxan-4-yl]acetamide?
2,2,2-trifluoro-N-[(3S,4R,6S)-6-methoxy-2,4-dimethyl-3-phenylmethoxyoxan-4-yl]acetamide has a molecular weight of 361.36 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[(3S,4R,6S)-6-methoxy-2,4-dimethyl-3-phenylmethoxyoxan-4-yl]acetamide is sourced from PubChem (CID 135018708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).