2-[(3S)-3-phenylpiperidin-1-yl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid

C16H15F3N2O3 — CID 58428508

IUPAC2-[(3S)-3-phenylpiperidin-1-yl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid
SMILESO=C(O)c1oc(N2CCC[C@@H](c3ccccc3)C2)nc1C(F)(F)F
InChIInChI=1S/C16H15F3N2O3/c17-16(18,19)13-12(14(22)23)24-15(20-13)21-8-4-7-11(9-21)10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,22,23)/t11-/m1/s1
InChIKeyQMZSQMIVTWWERV-LLVKDONJSA-N
MW340.30 g/mol
LogP3.78
Rot. Bonds3

About 2-[(3S)-3-phenylpiperidin-1-yl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid

2-[(3S)-3-phenylpiperidin-1-yl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid (PubChem CID 58428508) has the molecular formula C16H15F3N2O3 and a molecular weight of 340.30 g/mol. Its IUPAC name is 2-[(3S)-3-phenylpiperidin-1-yl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(3S)-3-phenylpiperidin-1-yl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid
PubChem CID58428508
Molecular FormulaC16H15F3N2O3
Molecular Weight340.30 g/mol
Exact Mass340.10
IUPAC Name2-[(3S)-3-phenylpiperidin-1-yl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid
SMILESO=C(O)c1oc(N2CCC[C@@H](c3ccccc3)C2)nc1C(F)(F)F
InChIInChI=1S/C16H15F3N2O3/c17-16(18,19)13-12(14(22)23)24-15(20-13)21-8-4-7-11(9-21)10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,22,23)/t11-/m1/s1
InChIKeyQMZSQMIVTWWERV-LLVKDONJSA-N
XLogP3.78
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.30
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-phenylpiperidin-1-yl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid?
The IUPAC name of 2-[(3S)-3-phenylpiperidin-1-yl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid (CID 58428508) is 2-[(3S)-3-phenylpiperidin-1-yl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid.
What is the SMILES notation for 2-[(3S)-3-phenylpiperidin-1-yl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid?
The canonical SMILES for 2-[(3S)-3-phenylpiperidin-1-yl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid is O=C(O)c1oc(N2CCC[C@@H](c3ccccc3)C2)nc1C(F)(F)F.
What is the InChIKey of 2-[(3S)-3-phenylpiperidin-1-yl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid?
The InChIKey is QMZSQMIVTWWERV-LLVKDONJSA-N. The full InChI is InChI=1S/C16H15F3N2O3/c17-16(18,19)13-12(14(22)23)24-15(20-13)21-8-4-7-11(9-21)10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,22,23)/t11-/m1/s1.
What are the key properties of 2-[(3S)-3-phenylpiperidin-1-yl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid?
2-[(3S)-3-phenylpiperidin-1-yl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid has a molecular weight of 340.30 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-phenylpiperidin-1-yl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid is sourced from PubChem (CID 58428508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).