N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]-2-(2,2,2-trifluoroethoxy)acetamide

C13H18F3N3O3 — CID 128997368

IUPACN-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]-2-(2,2,2-trifluoroethoxy)acetamide
SMILESCn1cc([C@H]2OCCC[C@@H]2NC(=O)COCC(F)(F)F)cn1
InChIInChI=1S/C13H18F3N3O3/c1-19-6-9(5-17-19)12-10(3-2-4-22-12)18-11(20)7-21-8-13(14,15)16/h5-6,10,12H,2-4,7-8H2,1H3,(H,18,20)/t10-,12+/m0/s1
InChIKeyILKHAJPRFSSFEW-CMPLNLGQSA-N
MW321.30 g/mol
LogP1.34
Rot. Bonds5

About N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]-2-(2,2,2-trifluoroethoxy)acetamide

N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]-2-(2,2,2-trifluoroethoxy)acetamide (PubChem CID 128997368) has the molecular formula C13H18F3N3O3 and a molecular weight of 321.30 g/mol. Its IUPAC name is N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]-2-(2,2,2-trifluoroethoxy)acetamide.

Molecular Properties

Compound NameN-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]-2-(2,2,2-trifluoroethoxy)acetamide
PubChem CID128997368
Molecular FormulaC13H18F3N3O3
Molecular Weight321.30 g/mol
Exact Mass321.13
IUPAC NameN-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]-2-(2,2,2-trifluoroethoxy)acetamide
SMILESCn1cc([C@H]2OCCC[C@@H]2NC(=O)COCC(F)(F)F)cn1
InChIInChI=1S/C13H18F3N3O3/c1-19-6-9(5-17-19)12-10(3-2-4-22-12)18-11(20)7-21-8-13(14,15)16/h5-6,10,12H,2-4,7-8H2,1H3,(H,18,20)/t10-,12+/m0/s1
InChIKeyILKHAJPRFSSFEW-CMPLNLGQSA-N
XLogP1.34
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]-2-(2,2,2-trifluoroethoxy)acetamide?
The IUPAC name of N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]-2-(2,2,2-trifluoroethoxy)acetamide (CID 128997368) is N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]-2-(2,2,2-trifluoroethoxy)acetamide.
What is the SMILES notation for N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]-2-(2,2,2-trifluoroethoxy)acetamide?
The canonical SMILES for N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]-2-(2,2,2-trifluoroethoxy)acetamide is Cn1cc([C@H]2OCCC[C@@H]2NC(=O)COCC(F)(F)F)cn1.
What is the InChIKey of N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]-2-(2,2,2-trifluoroethoxy)acetamide?
The InChIKey is ILKHAJPRFSSFEW-CMPLNLGQSA-N. The full InChI is InChI=1S/C13H18F3N3O3/c1-19-6-9(5-17-19)12-10(3-2-4-22-12)18-11(20)7-21-8-13(14,15)16/h5-6,10,12H,2-4,7-8H2,1H3,(H,18,20)/t10-,12+/m0/s1.
What are the key properties of N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]-2-(2,2,2-trifluoroethoxy)acetamide?
N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]-2-(2,2,2-trifluoroethoxy)acetamide has a molecular weight of 321.30 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]-2-(2,2,2-trifluoroethoxy)acetamide is sourced from PubChem (CID 128997368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).