2-[[(2S,3R)-3-pyrazol-1-ylbutan-2-yl]amino]-N-(2,2,2-trifluoroethyl)acetamide

C11H17F3N4O — CID 95325251

IUPAC2-[[(2S,3R)-3-pyrazol-1-ylbutan-2-yl]amino]-N-(2,2,2-trifluoroethyl)acetamide
SMILESC[C@H](NCC(=O)NCC(F)(F)F)[C@@H](C)n1cccn1
InChIInChI=1S/C11H17F3N4O/c1-8(9(2)18-5-3-4-17-18)15-6-10(19)16-7-11(12,13)14/h3-5,8-9,15H,6-7H2,1-2H3,(H,16,19)/t8-,9+/m0/s1
InChIKeyVVCBKQFDVBBKEJ-DTWKUNHWSA-N
MW278.28 g/mol
LogP1.10
Rot. Bonds6

About 2-[[(2S,3R)-3-pyrazol-1-ylbutan-2-yl]amino]-N-(2,2,2-trifluoroethyl)acetamide

2-[[(2S,3R)-3-pyrazol-1-ylbutan-2-yl]amino]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 95325251) has the molecular formula C11H17F3N4O and a molecular weight of 278.28 g/mol. Its IUPAC name is 2-[[(2S,3R)-3-pyrazol-1-ylbutan-2-yl]amino]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[[(2S,3R)-3-pyrazol-1-ylbutan-2-yl]amino]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID95325251
Molecular FormulaC11H17F3N4O
Molecular Weight278.28 g/mol
Exact Mass278.14
IUPAC Name2-[[(2S,3R)-3-pyrazol-1-ylbutan-2-yl]amino]-N-(2,2,2-trifluoroethyl)acetamide
SMILESC[C@H](NCC(=O)NCC(F)(F)F)[C@@H](C)n1cccn1
InChIInChI=1S/C11H17F3N4O/c1-8(9(2)18-5-3-4-17-18)15-6-10(19)16-7-11(12,13)14/h3-5,8-9,15H,6-7H2,1-2H3,(H,16,19)/t8-,9+/m0/s1
InChIKeyVVCBKQFDVBBKEJ-DTWKUNHWSA-N
XLogP1.10
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.28
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,3R)-3-pyrazol-1-ylbutan-2-yl]amino]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[[(2S,3R)-3-pyrazol-1-ylbutan-2-yl]amino]-N-(2,2,2-trifluoroethyl)acetamide (CID 95325251) is 2-[[(2S,3R)-3-pyrazol-1-ylbutan-2-yl]amino]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[[(2S,3R)-3-pyrazol-1-ylbutan-2-yl]amino]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[[(2S,3R)-3-pyrazol-1-ylbutan-2-yl]amino]-N-(2,2,2-trifluoroethyl)acetamide is C[C@H](NCC(=O)NCC(F)(F)F)[C@@H](C)n1cccn1.
What is the InChIKey of 2-[[(2S,3R)-3-pyrazol-1-ylbutan-2-yl]amino]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is VVCBKQFDVBBKEJ-DTWKUNHWSA-N. The full InChI is InChI=1S/C11H17F3N4O/c1-8(9(2)18-5-3-4-17-18)15-6-10(19)16-7-11(12,13)14/h3-5,8-9,15H,6-7H2,1-2H3,(H,16,19)/t8-,9+/m0/s1.
What are the key properties of 2-[[(2S,3R)-3-pyrazol-1-ylbutan-2-yl]amino]-N-(2,2,2-trifluoroethyl)acetamide?
2-[[(2S,3R)-3-pyrazol-1-ylbutan-2-yl]amino]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 278.28 g/mol, XLogP of 1.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,3R)-3-pyrazol-1-ylbutan-2-yl]amino]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 95325251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).