N-[(3S,4R,6S)-3-(5-bromo-2-fluorophenyl)-4-(hydroxymethyl)-6-methyloxan-3-yl]-2,2,2-trifluoroacetamide

C15H16BrF4NO3 — CID 121372447

IUPACN-[(3S,4R,6S)-3-(5-bromo-2-fluorophenyl)-4-(hydroxymethyl)-6-methyloxan-3-yl]-2,2,2-trifluoroacetamide
SMILESC[C@H]1C[C@@H](CO)[C@](NC(=O)C(F)(F)F)(c2cc(Br)ccc2F)CO1
InChIInChI=1S/C15H16BrF4NO3/c1-8-4-9(6-22)14(7-24-8,21-13(23)15(18,19)20)11-5-10(16)2-3-12(11)17/h2-3,5,8-9,22H,4,6-7H2,1H3,(H,21,23)/t8-,9-,14-/m0/s1
InChIKeyHRKQEPDHGXGPBE-FZNYLWTLSA-N
MW414.19 g/mol
LogP2.88
Rot. Bonds3

About N-[(3S,4R,6S)-3-(5-bromo-2-fluorophenyl)-4-(hydroxymethyl)-6-methyloxan-3-yl]-2,2,2-trifluoroacetamide

N-[(3S,4R,6S)-3-(5-bromo-2-fluorophenyl)-4-(hydroxymethyl)-6-methyloxan-3-yl]-2,2,2-trifluoroacetamide (PubChem CID 121372447) has the molecular formula C15H16BrF4NO3 and a molecular weight of 414.19 g/mol. Its IUPAC name is N-[(3S,4R,6S)-3-(5-bromo-2-fluorophenyl)-4-(hydroxymethyl)-6-methyloxan-3-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(3S,4R,6S)-3-(5-bromo-2-fluorophenyl)-4-(hydroxymethyl)-6-methyloxan-3-yl]-2,2,2-trifluoroacetamide
PubChem CID121372447
Molecular FormulaC15H16BrF4NO3
Molecular Weight414.19 g/mol
Exact Mass413.02
IUPAC NameN-[(3S,4R,6S)-3-(5-bromo-2-fluorophenyl)-4-(hydroxymethyl)-6-methyloxan-3-yl]-2,2,2-trifluoroacetamide
SMILESC[C@H]1C[C@@H](CO)[C@](NC(=O)C(F)(F)F)(c2cc(Br)ccc2F)CO1
InChIInChI=1S/C15H16BrF4NO3/c1-8-4-9(6-22)14(7-24-8,21-13(23)15(18,19)20)11-5-10(16)2-3-12(11)17/h2-3,5,8-9,22H,4,6-7H2,1H3,(H,21,23)/t8-,9-,14-/m0/s1
InChIKeyHRKQEPDHGXGPBE-FZNYLWTLSA-N
XLogP2.88
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.19
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[(3S,4R,6S)-3-(5-bromo-2-fluorophenyl)-4-(hydroxymethyl)-6-methyloxan-3-yl]-2,2,2-trifluoroacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R,6S)-3-(5-bromo-2-fluorophenyl)-4-(hydroxymethyl)-6-methyloxan-3-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(3S,4R,6S)-3-(5-bromo-2-fluorophenyl)-4-(hydroxymethyl)-6-methyloxan-3-yl]-2,2,2-trifluoroacetamide (CID 121372447) is N-[(3S,4R,6S)-3-(5-bromo-2-fluorophenyl)-4-(hydroxymethyl)-6-methyloxan-3-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(3S,4R,6S)-3-(5-bromo-2-fluorophenyl)-4-(hydroxymethyl)-6-methyloxan-3-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(3S,4R,6S)-3-(5-bromo-2-fluorophenyl)-4-(hydroxymethyl)-6-methyloxan-3-yl]-2,2,2-trifluoroacetamide is C[C@H]1C[C@@H](CO)[C@](NC(=O)C(F)(F)F)(c2cc(Br)ccc2F)CO1.
What is the InChIKey of N-[(3S,4R,6S)-3-(5-bromo-2-fluorophenyl)-4-(hydroxymethyl)-6-methyloxan-3-yl]-2,2,2-trifluoroacetamide?
The InChIKey is HRKQEPDHGXGPBE-FZNYLWTLSA-N. The full InChI is InChI=1S/C15H16BrF4NO3/c1-8-4-9(6-22)14(7-24-8,21-13(23)15(18,19)20)11-5-10(16)2-3-12(11)17/h2-3,5,8-9,22H,4,6-7H2,1H3,(H,21,23)/t8-,9-,14-/m0/s1.
What are the key properties of N-[(3S,4R,6S)-3-(5-bromo-2-fluorophenyl)-4-(hydroxymethyl)-6-methyloxan-3-yl]-2,2,2-trifluoroacetamide?
N-[(3S,4R,6S)-3-(5-bromo-2-fluorophenyl)-4-(hydroxymethyl)-6-methyloxan-3-yl]-2,2,2-trifluoroacetamide has a molecular weight of 414.19 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R,6S)-3-(5-bromo-2-fluorophenyl)-4-(hydroxymethyl)-6-methyloxan-3-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 121372447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).