3,3,3-trifluoro-1-[(3R)-2-[(1S)-1-hydroxyethyl]-3-methyl-5-[(2S)-2-methylbutyl]piperidin-1-yl]propan-1-one

C16H28F3NO2 — CID 126668913

IUPAC3,3,3-trifluoro-1-[(3R)-2-[(1S)-1-hydroxyethyl]-3-methyl-5-[(2S)-2-methylbutyl]piperidin-1-yl]propan-1-one
SMILESCC[C@H](C)CC1C[C@@H](C)C([C@H](C)O)N(C(=O)CC(F)(F)F)C1
InChIInChI=1S/C16H28F3NO2/c1-5-10(2)6-13-7-11(3)15(12(4)21)20(9-13)14(22)8-16(17,18)19/h10-13,15,21H,5-9H2,1-4H3/t10-,11+,12-,13?,15?/m0/s1
InChIKeyQTSHFOIQNNSYJV-YFQYYSMWSA-N
MW323.40 g/mol
LogP3.61
Rot. Bonds5

About 3,3,3-trifluoro-1-[(3R)-2-[(1S)-1-hydroxyethyl]-3-methyl-5-[(2S)-2-methylbutyl]piperidin-1-yl]propan-1-one

3,3,3-trifluoro-1-[(3R)-2-[(1S)-1-hydroxyethyl]-3-methyl-5-[(2S)-2-methylbutyl]piperidin-1-yl]propan-1-one (PubChem CID 126668913) has the molecular formula C16H28F3NO2 and a molecular weight of 323.40 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-[(3R)-2-[(1S)-1-hydroxyethyl]-3-methyl-5-[(2S)-2-methylbutyl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3,3,3-trifluoro-1-[(3R)-2-[(1S)-1-hydroxyethyl]-3-methyl-5-[(2S)-2-methylbutyl]piperidin-1-yl]propan-1-one
PubChem CID126668913
Molecular FormulaC16H28F3NO2
Molecular Weight323.40 g/mol
Exact Mass323.21
IUPAC Name3,3,3-trifluoro-1-[(3R)-2-[(1S)-1-hydroxyethyl]-3-methyl-5-[(2S)-2-methylbutyl]piperidin-1-yl]propan-1-one
SMILESCC[C@H](C)CC1C[C@@H](C)C([C@H](C)O)N(C(=O)CC(F)(F)F)C1
InChIInChI=1S/C16H28F3NO2/c1-5-10(2)6-13-7-11(3)15(12(4)21)20(9-13)14(22)8-16(17,18)19/h10-13,15,21H,5-9H2,1-4H3/t10-,11+,12-,13?,15?/m0/s1
InChIKeyQTSHFOIQNNSYJV-YFQYYSMWSA-N
XLogP3.61
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-1-[(3R)-2-[(1S)-1-hydroxyethyl]-3-methyl-5-[(2S)-2-methylbutyl]piperidin-1-yl]propan-1-one?
The IUPAC name of 3,3,3-trifluoro-1-[(3R)-2-[(1S)-1-hydroxyethyl]-3-methyl-5-[(2S)-2-methylbutyl]piperidin-1-yl]propan-1-one (CID 126668913) is 3,3,3-trifluoro-1-[(3R)-2-[(1S)-1-hydroxyethyl]-3-methyl-5-[(2S)-2-methylbutyl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3,3,3-trifluoro-1-[(3R)-2-[(1S)-1-hydroxyethyl]-3-methyl-5-[(2S)-2-methylbutyl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3,3,3-trifluoro-1-[(3R)-2-[(1S)-1-hydroxyethyl]-3-methyl-5-[(2S)-2-methylbutyl]piperidin-1-yl]propan-1-one is CC[C@H](C)CC1C[C@@H](C)C([C@H](C)O)N(C(=O)CC(F)(F)F)C1.
What is the InChIKey of 3,3,3-trifluoro-1-[(3R)-2-[(1S)-1-hydroxyethyl]-3-methyl-5-[(2S)-2-methylbutyl]piperidin-1-yl]propan-1-one?
The InChIKey is QTSHFOIQNNSYJV-YFQYYSMWSA-N. The full InChI is InChI=1S/C16H28F3NO2/c1-5-10(2)6-13-7-11(3)15(12(4)21)20(9-13)14(22)8-16(17,18)19/h10-13,15,21H,5-9H2,1-4H3/t10-,11+,12-,13?,15?/m0/s1.
What are the key properties of 3,3,3-trifluoro-1-[(3R)-2-[(1S)-1-hydroxyethyl]-3-methyl-5-[(2S)-2-methylbutyl]piperidin-1-yl]propan-1-one?
3,3,3-trifluoro-1-[(3R)-2-[(1S)-1-hydroxyethyl]-3-methyl-5-[(2S)-2-methylbutyl]piperidin-1-yl]propan-1-one has a molecular weight of 323.40 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-1-[(3R)-2-[(1S)-1-hydroxyethyl]-3-methyl-5-[(2S)-2-methylbutyl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 126668913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).