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

C19H25F3N2O4 — CID 134886159

IUPACN-[[(2S,5R,6S)-5-acetamido-6-methoxyoxan-2-yl]methyl]-2,2,2-trifluoro-N-[(1R)-1-phenylethyl]acetamide
SMILESCO[C@H]1O[C@H](CN(C(=O)C(F)(F)F)[C@H](C)c2ccccc2)CC[C@H]1NC(C)=O
InChIInChI=1S/C19H25F3N2O4/c1-12(14-7-5-4-6-8-14)24(18(26)19(20,21)22)11-15-9-10-16(23-13(2)25)17(27-3)28-15/h4-8,12,15-17H,9-11H2,1-3H3,(H,23,25)/t12-,15+,16-,17+/m1/s1
InChIKeyYZNIZOIPBOMUOV-ZFVVBOAOSA-N
MW402.41 g/mol
LogP2.79
Rot. Bonds6

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

N-[[(2S,5R,6S)-5-acetamido-6-methoxyoxan-2-yl]methyl]-2,2,2-trifluoro-N-[(1R)-1-phenylethyl]acetamide (PubChem CID 134886159) has the molecular formula C19H25F3N2O4 and a molecular weight of 402.41 g/mol. Its IUPAC name is N-[[(2S,5R,6S)-5-acetamido-6-methoxyoxan-2-yl]methyl]-2,2,2-trifluoro-N-[(1R)-1-phenylethyl]acetamide.

Molecular Properties

Compound NameN-[[(2S,5R,6S)-5-acetamido-6-methoxyoxan-2-yl]methyl]-2,2,2-trifluoro-N-[(1R)-1-phenylethyl]acetamide
PubChem CID134886159
Molecular FormulaC19H25F3N2O4
Molecular Weight402.41 g/mol
Exact Mass402.18
IUPAC NameN-[[(2S,5R,6S)-5-acetamido-6-methoxyoxan-2-yl]methyl]-2,2,2-trifluoro-N-[(1R)-1-phenylethyl]acetamide
SMILESCO[C@H]1O[C@H](CN(C(=O)C(F)(F)F)[C@H](C)c2ccccc2)CC[C@H]1NC(C)=O
InChIInChI=1S/C19H25F3N2O4/c1-12(14-7-5-4-6-8-14)24(18(26)19(20,21)22)11-15-9-10-16(23-13(2)25)17(27-3)28-15/h4-8,12,15-17H,9-11H2,1-3H3,(H,23,25)/t12-,15+,16-,17+/m1/s1
InChIKeyYZNIZOIPBOMUOV-ZFVVBOAOSA-N
XLogP2.79
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-azido-6-methoxyoxan-2-yl]methyl]-2,2,2-trifluoro-N-[(1R)-1-phenylethyl]acetamide
CID 9977420
N-[(2R,3R,4S,6S)-3-benzyl-3,6-dimethoxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide
CID 57202441
[(1S,2S)-2-acetamido-3-(3,5-difluorophenyl)-1-[(3R,6S)-6-ethoxymorpholin-3-yl]propyl] 2,2,2-trifluoroacetate
CID 68562029
[(1S,2S)-2-acetamido-3-(3,5-difluorophenyl)-1-[(6R)-6-ethoxymorpholin-3-yl]propyl] 2,2,2-trifluoroacetate
CID 68562771
[2-Acetamido-3-(3,5-difluorophenyl)-1-(6-ethoxymorpholin-3-yl)propyl] 2,2,2-trifluoroacetate
CID 77514594
cis(+/-)-N-benzyl-3-(2,2-difluoroethoxy)-1-(trifluoroacetyl)piperidin-4-amine
CID 86648633
1-[(3S,4R)-4-(benzylamino)-3-(2,2-difluoroethoxy)piperidin-1-yl]-2,2,2-trifluoroethanone
CID 87445552
1-[4-(Benzylamino)-3-(2,2-difluoroethoxy)piperidin-1-yl]-2,2,2-trifluoroethanone
CID 87445553
N-[(3S,4S,5R,6S)-1-benzyl-5-ethoxy-4-fluoro-6-(fluoromethyl)piperidin-3-yl]acetamide
CID 90005415

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,5R,6S)-5-acetamido-6-methoxyoxan-2-yl]methyl]-2,2,2-trifluoro-N-[(1R)-1-phenylethyl]acetamide?
The IUPAC name of N-[[(2S,5R,6S)-5-acetamido-6-methoxyoxan-2-yl]methyl]-2,2,2-trifluoro-N-[(1R)-1-phenylethyl]acetamide (CID 134886159) is N-[[(2S,5R,6S)-5-acetamido-6-methoxyoxan-2-yl]methyl]-2,2,2-trifluoro-N-[(1R)-1-phenylethyl]acetamide.
What is the SMILES notation for N-[[(2S,5R,6S)-5-acetamido-6-methoxyoxan-2-yl]methyl]-2,2,2-trifluoro-N-[(1R)-1-phenylethyl]acetamide?
The canonical SMILES for N-[[(2S,5R,6S)-5-acetamido-6-methoxyoxan-2-yl]methyl]-2,2,2-trifluoro-N-[(1R)-1-phenylethyl]acetamide is CO[C@H]1O[C@H](CN(C(=O)C(F)(F)F)[C@H](C)c2ccccc2)CC[C@H]1NC(C)=O.
What is the InChIKey of N-[[(2S,5R,6S)-5-acetamido-6-methoxyoxan-2-yl]methyl]-2,2,2-trifluoro-N-[(1R)-1-phenylethyl]acetamide?
The InChIKey is YZNIZOIPBOMUOV-ZFVVBOAOSA-N. The full InChI is InChI=1S/C19H25F3N2O4/c1-12(14-7-5-4-6-8-14)24(18(26)19(20,21)22)11-15-9-10-16(23-13(2)25)17(27-3)28-15/h4-8,12,15-17H,9-11H2,1-3H3,(H,23,25)/t12-,15+,16-,17+/m1/s1.
What are the key properties of N-[[(2S,5R,6S)-5-acetamido-6-methoxyoxan-2-yl]methyl]-2,2,2-trifluoro-N-[(1R)-1-phenylethyl]acetamide?
N-[[(2S,5R,6S)-5-acetamido-6-methoxyoxan-2-yl]methyl]-2,2,2-trifluoro-N-[(1R)-1-phenylethyl]acetamide has a molecular weight of 402.41 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,5R,6S)-5-acetamido-6-methoxyoxan-2-yl]methyl]-2,2,2-trifluoro-N-[(1R)-1-phenylethyl]acetamide is sourced from PubChem (CID 134886159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).