N-[(2R,3R,4S,6R)-6-chloro-2-methyl-3-[(2,2,2-trifluoroacetyl)amino]oxan-4-yl]-2,2,2-trifluoroacetamide

C10H11ClF6N2O3 — CID 57296351

IUPACN-[(2R,3R,4S,6R)-6-chloro-2-methyl-3-[(2,2,2-trifluoroacetyl)amino]oxan-4-yl]-2,2,2-trifluoroacetamide
SMILESC[C@H]1O[C@H](Cl)C[C@H](NC(=O)C(F)(F)F)[C@H]1NC(=O)C(F)(F)F
InChIInChI=1S/C10H11ClF6N2O3/c1-3-6(19-8(21)10(15,16)17)4(2-5(11)22-3)18-7(20)9(12,13)14/h3-6H,2H2,1H3,(H,18,20)(H,19,21)/t3-,4+,5+,6+/m1/s1
InChIKeyVGRMSLSAPMDEJP-VANKVMQKSA-N
MW356.65 g/mol
LogP1.45
Rot. Bonds2

About N-[(2R,3R,4S,6R)-6-chloro-2-methyl-3-[(2,2,2-trifluoroacetyl)amino]oxan-4-yl]-2,2,2-trifluoroacetamide

N-[(2R,3R,4S,6R)-6-chloro-2-methyl-3-[(2,2,2-trifluoroacetyl)amino]oxan-4-yl]-2,2,2-trifluoroacetamide (PubChem CID 57296351) has the molecular formula C10H11ClF6N2O3 and a molecular weight of 356.65 g/mol. Its IUPAC name is N-[(2R,3R,4S,6R)-6-chloro-2-methyl-3-[(2,2,2-trifluoroacetyl)amino]oxan-4-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(2R,3R,4S,6R)-6-chloro-2-methyl-3-[(2,2,2-trifluoroacetyl)amino]oxan-4-yl]-2,2,2-trifluoroacetamide
PubChem CID57296351
Molecular FormulaC10H11ClF6N2O3
Molecular Weight356.65 g/mol
Exact Mass356.04
IUPAC NameN-[(2R,3R,4S,6R)-6-chloro-2-methyl-3-[(2,2,2-trifluoroacetyl)amino]oxan-4-yl]-2,2,2-trifluoroacetamide
SMILESC[C@H]1O[C@H](Cl)C[C@H](NC(=O)C(F)(F)F)[C@H]1NC(=O)C(F)(F)F
InChIInChI=1S/C10H11ClF6N2O3/c1-3-6(19-8(21)10(15,16)17)4(2-5(11)22-3)18-7(20)9(12,13)14/h3-6H,2H2,1H3,(H,18,20)(H,19,21)/t3-,4+,5+,6+/m1/s1
InChIKeyVGRMSLSAPMDEJP-VANKVMQKSA-N
XLogP1.45
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.65
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,4S,6R)-6-chloro-2-methyl-3-[(2,2,2-trifluoroacetyl)amino]oxan-4-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(2R,3R,4S,6R)-6-chloro-2-methyl-3-[(2,2,2-trifluoroacetyl)amino]oxan-4-yl]-2,2,2-trifluoroacetamide (CID 57296351) is N-[(2R,3R,4S,6R)-6-chloro-2-methyl-3-[(2,2,2-trifluoroacetyl)amino]oxan-4-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(2R,3R,4S,6R)-6-chloro-2-methyl-3-[(2,2,2-trifluoroacetyl)amino]oxan-4-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(2R,3R,4S,6R)-6-chloro-2-methyl-3-[(2,2,2-trifluoroacetyl)amino]oxan-4-yl]-2,2,2-trifluoroacetamide is C[C@H]1O[C@H](Cl)C[C@H](NC(=O)C(F)(F)F)[C@H]1NC(=O)C(F)(F)F.
What is the InChIKey of N-[(2R,3R,4S,6R)-6-chloro-2-methyl-3-[(2,2,2-trifluoroacetyl)amino]oxan-4-yl]-2,2,2-trifluoroacetamide?
The InChIKey is VGRMSLSAPMDEJP-VANKVMQKSA-N. The full InChI is InChI=1S/C10H11ClF6N2O3/c1-3-6(19-8(21)10(15,16)17)4(2-5(11)22-3)18-7(20)9(12,13)14/h3-6H,2H2,1H3,(H,18,20)(H,19,21)/t3-,4+,5+,6+/m1/s1.
What are the key properties of N-[(2R,3R,4S,6R)-6-chloro-2-methyl-3-[(2,2,2-trifluoroacetyl)amino]oxan-4-yl]-2,2,2-trifluoroacetamide?
N-[(2R,3R,4S,6R)-6-chloro-2-methyl-3-[(2,2,2-trifluoroacetyl)amino]oxan-4-yl]-2,2,2-trifluoroacetamide has a molecular weight of 356.65 g/mol, XLogP of 1.45, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R,4S,6R)-6-chloro-2-methyl-3-[(2,2,2-trifluoroacetyl)amino]oxan-4-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 57296351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).