2,2,2-trifluoro-N-[(3R,4S)-4-(triazol-1-yl)piperidin-3-yl]acetamide

C9H12F3N5O — CID 130996489

IUPAC2,2,2-trifluoro-N-[(3R,4S)-4-(triazol-1-yl)piperidin-3-yl]acetamide
SMILESO=C(N[C@@H]1CNCC[C@@H]1n1ccnn1)C(F)(F)F
InChIInChI=1S/C9H12F3N5O/c10-9(11,12)8(18)15-6-5-13-2-1-7(6)17-4-3-14-16-17/h3-4,6-7,13H,1-2,5H2,(H,15,18)/t6-,7+/m1/s1
InChIKeyVBMZXXYDWVMVDH-RQJHMYQMSA-N
MW263.22 g/mol
LogP-0.14
Rot. Bonds2

About 2,2,2-trifluoro-N-[(3R,4S)-4-(triazol-1-yl)piperidin-3-yl]acetamide

2,2,2-trifluoro-N-[(3R,4S)-4-(triazol-1-yl)piperidin-3-yl]acetamide (PubChem CID 130996489) has the molecular formula C9H12F3N5O and a molecular weight of 263.22 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[(3R,4S)-4-(triazol-1-yl)piperidin-3-yl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[(3R,4S)-4-(triazol-1-yl)piperidin-3-yl]acetamide
PubChem CID130996489
Molecular FormulaC9H12F3N5O
Molecular Weight263.22 g/mol
Exact Mass263.10
IUPAC Name2,2,2-trifluoro-N-[(3R,4S)-4-(triazol-1-yl)piperidin-3-yl]acetamide
SMILESO=C(N[C@@H]1CNCC[C@@H]1n1ccnn1)C(F)(F)F
InChIInChI=1S/C9H12F3N5O/c10-9(11,12)8(18)15-6-5-13-2-1-7(6)17-4-3-14-16-17/h3-4,6-7,13H,1-2,5H2,(H,15,18)/t6-,7+/m1/s1
InChIKeyVBMZXXYDWVMVDH-RQJHMYQMSA-N
XLogP-0.14
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.22
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4,4,4-trifluoro-N-[2-(1H-1,2,3-triazol-1-yl)ethyl]butanamide
CID 122560590
3,3-Difluoro-4-(triazol-1-yl)piperidine;hydrochloride
CID 176308606
2,2-difluoro-N-[2-(triazol-1-yl)ethyl]acetamide
CID 103516019
2,2-difluoro-N-[3-(triazol-1-yl)propyl]acetamide
CID 103516020
2-[2-(triazol-1-yl)ethylamino]-N-(2,2,2-trifluoroethyl)propanamide
CID 104096657
2,2,3,3-tetrafluoro-N-[2-(triazol-1-yl)ethyl]propanamide
CID 104099732
N-[2-(triazol-1-yl)ethyl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine
CID 104100451
2-[3-(triazol-1-yl)propylamino]-N-(2,2,2-trifluoroethyl)propanamide
CID 104439227
N-[3-(triazol-1-yl)propyl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine
CID 104443438
2-amino-3,3,3-trifluoro-2-methyl-N-[2-(triazol-1-yl)ethyl]propanamide
CID 104445362
N-[3-(triazol-1-yl)propyl]-2-(2,2,2-trifluoroethylamino)acetamide
CID 104445490
2-amino-3,3,3-trifluoro-2-methyl-N-[3-(triazol-1-yl)propyl]propanamide
CID 104445571

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[(3R,4S)-4-(triazol-1-yl)piperidin-3-yl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[(3R,4S)-4-(triazol-1-yl)piperidin-3-yl]acetamide (CID 130996489) is 2,2,2-trifluoro-N-[(3R,4S)-4-(triazol-1-yl)piperidin-3-yl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[(3R,4S)-4-(triazol-1-yl)piperidin-3-yl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[(3R,4S)-4-(triazol-1-yl)piperidin-3-yl]acetamide is O=C(N[C@@H]1CNCC[C@@H]1n1ccnn1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-[(3R,4S)-4-(triazol-1-yl)piperidin-3-yl]acetamide?
The InChIKey is VBMZXXYDWVMVDH-RQJHMYQMSA-N. The full InChI is InChI=1S/C9H12F3N5O/c10-9(11,12)8(18)15-6-5-13-2-1-7(6)17-4-3-14-16-17/h3-4,6-7,13H,1-2,5H2,(H,15,18)/t6-,7+/m1/s1.
What are the key properties of 2,2,2-trifluoro-N-[(3R,4S)-4-(triazol-1-yl)piperidin-3-yl]acetamide?
2,2,2-trifluoro-N-[(3R,4S)-4-(triazol-1-yl)piperidin-3-yl]acetamide has a molecular weight of 263.22 g/mol, XLogP of -0.14, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[(3R,4S)-4-(triazol-1-yl)piperidin-3-yl]acetamide is sourced from PubChem (CID 130996489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).