N-[(2R,3R,4S,6S)-3-benzyl-3,6-dimethoxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide

C17H22F3NO4 — CID 57202441

IUPACN-[(2R,3R,4S,6S)-3-benzyl-3,6-dimethoxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide
SMILESCO[C@@H]1C[C@H](NC(=O)C(F)(F)F)[C@@](Cc2ccccc2)(OC)[C@@H](C)O1
InChIInChI=1S/C17H22F3NO4/c1-11-16(24-3,10-12-7-5-4-6-8-12)13(9-14(23-2)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+/m1/s1
InChIKeyBLKKZIFQTUATMC-DSRCVFDASA-N
MW361.36 g/mol
LogP2.44
Rot. Bonds5

About N-[(2R,3R,4S,6S)-3-benzyl-3,6-dimethoxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide

N-[(2R,3R,4S,6S)-3-benzyl-3,6-dimethoxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide (PubChem CID 57202441) has the molecular formula C17H22F3NO4 and a molecular weight of 361.36 g/mol. Its IUPAC name is N-[(2R,3R,4S,6S)-3-benzyl-3,6-dimethoxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(2R,3R,4S,6S)-3-benzyl-3,6-dimethoxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide
PubChem CID57202441
Molecular FormulaC17H22F3NO4
Molecular Weight361.36 g/mol
Exact Mass361.15
IUPAC NameN-[(2R,3R,4S,6S)-3-benzyl-3,6-dimethoxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide
SMILESCO[C@@H]1C[C@H](NC(=O)C(F)(F)F)[C@@](Cc2ccccc2)(OC)[C@@H](C)O1
InChIInChI=1S/C17H22F3NO4/c1-11-16(24-3,10-12-7-5-4-6-8-12)13(9-14(23-2)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+/m1/s1
InChIKeyBLKKZIFQTUATMC-DSRCVFDASA-N
XLogP2.44
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 ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(2R,3R,4S,6S)-3-benzyl-3,6-dimethoxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,4S,6S)-3-benzyl-3,6-dimethoxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(2R,3R,4S,6S)-3-benzyl-3,6-dimethoxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide (CID 57202441) is N-[(2R,3R,4S,6S)-3-benzyl-3,6-dimethoxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(2R,3R,4S,6S)-3-benzyl-3,6-dimethoxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(2R,3R,4S,6S)-3-benzyl-3,6-dimethoxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide is CO[C@@H]1C[C@H](NC(=O)C(F)(F)F)[C@@](Cc2ccccc2)(OC)[C@@H](C)O1.
What is the InChIKey of N-[(2R,3R,4S,6S)-3-benzyl-3,6-dimethoxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide?
The InChIKey is BLKKZIFQTUATMC-DSRCVFDASA-N. The full InChI is InChI=1S/C17H22F3NO4/c1-11-16(24-3,10-12-7-5-4-6-8-12)13(9-14(23-2)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+/m1/s1.
What are the key properties of N-[(2R,3R,4S,6S)-3-benzyl-3,6-dimethoxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide?
N-[(2R,3R,4S,6S)-3-benzyl-3,6-dimethoxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide has a molecular weight of 361.36 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R,4S,6S)-3-benzyl-3,6-dimethoxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 57202441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).