2,2,2-trifluoro-N-[(3R,6S)-1-(1H-pyrazol-5-ylmethyl)-6-(trifluoromethyl)piperidin-3-yl]acetamide

C12H14F6N4O — CID 122155588

IUPAC2,2,2-trifluoro-N-[(3R,6S)-1-(1H-pyrazol-5-ylmethyl)-6-(trifluoromethyl)piperidin-3-yl]acetamide
SMILESO=C(N[C@@H]1CC[C@@H](C(F)(F)F)N(Cc2ccn[nH]2)C1)C(F)(F)F
InChIInChI=1S/C12H14F6N4O/c13-11(14,15)9-2-1-7(20-10(23)12(16,17)18)5-22(9)6-8-3-4-19-21-8/h3-4,7,9H,1-2,5-6H2,(H,19,21)(H,20,23)/t7-,9+/m1/s1
InChIKeyLTAXHTVNFXLCFF-APPZFPTMSA-N
MW344.26 g/mol
LogP1.98
Rot. Bonds3

About 2,2,2-trifluoro-N-[(3R,6S)-1-(1H-pyrazol-5-ylmethyl)-6-(trifluoromethyl)piperidin-3-yl]acetamide

2,2,2-trifluoro-N-[(3R,6S)-1-(1H-pyrazol-5-ylmethyl)-6-(trifluoromethyl)piperidin-3-yl]acetamide (PubChem CID 122155588) has the molecular formula C12H14F6N4O and a molecular weight of 344.26 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[(3R,6S)-1-(1H-pyrazol-5-ylmethyl)-6-(trifluoromethyl)piperidin-3-yl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[(3R,6S)-1-(1H-pyrazol-5-ylmethyl)-6-(trifluoromethyl)piperidin-3-yl]acetamide
PubChem CID122155588
Molecular FormulaC12H14F6N4O
Molecular Weight344.26 g/mol
Exact Mass344.11
IUPAC Name2,2,2-trifluoro-N-[(3R,6S)-1-(1H-pyrazol-5-ylmethyl)-6-(trifluoromethyl)piperidin-3-yl]acetamide
SMILESO=C(N[C@@H]1CC[C@@H](C(F)(F)F)N(Cc2ccn[nH]2)C1)C(F)(F)F
InChIInChI=1S/C12H14F6N4O/c13-11(14,15)9-2-1-7(20-10(23)12(16,17)18)5-22(9)6-8-3-4-19-21-8/h3-4,7,9H,1-2,5-6H2,(H,19,21)(H,20,23)/t7-,9+/m1/s1
InChIKeyLTAXHTVNFXLCFF-APPZFPTMSA-N
XLogP1.98
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.26
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[(3R,6S)-1-(1H-pyrazol-5-ylmethyl)-6-(trifluoromethyl)piperidin-3-yl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[(3R,6S)-1-(1H-pyrazol-5-ylmethyl)-6-(trifluoromethyl)piperidin-3-yl]acetamide (CID 122155588) is 2,2,2-trifluoro-N-[(3R,6S)-1-(1H-pyrazol-5-ylmethyl)-6-(trifluoromethyl)piperidin-3-yl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[(3R,6S)-1-(1H-pyrazol-5-ylmethyl)-6-(trifluoromethyl)piperidin-3-yl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[(3R,6S)-1-(1H-pyrazol-5-ylmethyl)-6-(trifluoromethyl)piperidin-3-yl]acetamide is O=C(N[C@@H]1CC[C@@H](C(F)(F)F)N(Cc2ccn[nH]2)C1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-[(3R,6S)-1-(1H-pyrazol-5-ylmethyl)-6-(trifluoromethyl)piperidin-3-yl]acetamide?
The InChIKey is LTAXHTVNFXLCFF-APPZFPTMSA-N. The full InChI is InChI=1S/C12H14F6N4O/c13-11(14,15)9-2-1-7(20-10(23)12(16,17)18)5-22(9)6-8-3-4-19-21-8/h3-4,7,9H,1-2,5-6H2,(H,19,21)(H,20,23)/t7-,9+/m1/s1.
What are the key properties of 2,2,2-trifluoro-N-[(3R,6S)-1-(1H-pyrazol-5-ylmethyl)-6-(trifluoromethyl)piperidin-3-yl]acetamide?
2,2,2-trifluoro-N-[(3R,6S)-1-(1H-pyrazol-5-ylmethyl)-6-(trifluoromethyl)piperidin-3-yl]acetamide has a molecular weight of 344.26 g/mol, XLogP of 1.98, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[(3R,6S)-1-(1H-pyrazol-5-ylmethyl)-6-(trifluoromethyl)piperidin-3-yl]acetamide is sourced from PubChem (CID 122155588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).