N-[(2S)-3-methylbutan-2-yl]-2-(1-methylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)acetamide

C13H20F3N3O — CID 95627539

IUPACN-[(2S)-3-methylbutan-2-yl]-2-(1-methylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)acetamide
SMILESCC(C)[C@H](C)N(CC(F)(F)F)C(=O)Cc1cnn(C)c1
InChIInChI=1S/C13H20F3N3O/c1-9(2)10(3)19(8-13(14,15)16)12(20)5-11-6-17-18(4)7-11/h6-7,9-10H,5,8H2,1-4H3/t10-/m0/s1
InChIKeyXYILYGYKMCVOIC-JTQLQIEISA-N
MW291.32 g/mol
LogP2.40
Rot. Bonds5

About N-[(2S)-3-methylbutan-2-yl]-2-(1-methylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)acetamide

N-[(2S)-3-methylbutan-2-yl]-2-(1-methylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 95627539) has the molecular formula C13H20F3N3O and a molecular weight of 291.32 g/mol. Its IUPAC name is N-[(2S)-3-methylbutan-2-yl]-2-(1-methylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound NameN-[(2S)-3-methylbutan-2-yl]-2-(1-methylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID95627539
Molecular FormulaC13H20F3N3O
Molecular Weight291.32 g/mol
Exact Mass291.16
IUPAC NameN-[(2S)-3-methylbutan-2-yl]-2-(1-methylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)acetamide
SMILESCC(C)[C@H](C)N(CC(F)(F)F)C(=O)Cc1cnn(C)c1
InChIInChI=1S/C13H20F3N3O/c1-9(2)10(3)19(8-13(14,15)16)12(20)5-11-6-17-18(4)7-11/h6-7,9-10H,5,8H2,1-4H3/t10-/m0/s1
InChIKeyXYILYGYKMCVOIC-JTQLQIEISA-N
XLogP2.40
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-methylbutan-2-yl]-2-(1-methylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of N-[(2S)-3-methylbutan-2-yl]-2-(1-methylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)acetamide (CID 95627539) is N-[(2S)-3-methylbutan-2-yl]-2-(1-methylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for N-[(2S)-3-methylbutan-2-yl]-2-(1-methylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for N-[(2S)-3-methylbutan-2-yl]-2-(1-methylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)acetamide is CC(C)[C@H](C)N(CC(F)(F)F)C(=O)Cc1cnn(C)c1.
What is the InChIKey of N-[(2S)-3-methylbutan-2-yl]-2-(1-methylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is XYILYGYKMCVOIC-JTQLQIEISA-N. The full InChI is InChI=1S/C13H20F3N3O/c1-9(2)10(3)19(8-13(14,15)16)12(20)5-11-6-17-18(4)7-11/h6-7,9-10H,5,8H2,1-4H3/t10-/m0/s1.
What are the key properties of N-[(2S)-3-methylbutan-2-yl]-2-(1-methylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)acetamide?
N-[(2S)-3-methylbutan-2-yl]-2-(1-methylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 291.32 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-methylbutan-2-yl]-2-(1-methylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 95627539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).