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

C17H18F3N3O3 — CID 58428571

IUPAC2-[(1-benzylpiperidin-4-yl)amino]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid
SMILESO=C(O)c1oc(NC2CCN(Cc3ccccc3)CC2)nc1C(F)(F)F
InChIInChI=1S/C17H18F3N3O3/c18-17(19,20)14-13(15(24)25)26-16(22-14)21-12-6-8-23(9-7-12)10-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,21,22)(H,24,25)
InChIKeyREOLNXNRISFIAT-UHFFFAOYSA-N
MW369.34 g/mol
LogP3.47
Rot. Bonds5

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

2-[(1-benzylpiperidin-4-yl)amino]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid (PubChem CID 58428571) has the molecular formula C17H18F3N3O3 and a molecular weight of 369.34 g/mol. Its IUPAC name is 2-[(1-benzylpiperidin-4-yl)amino]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(1-benzylpiperidin-4-yl)amino]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid
PubChem CID58428571
Molecular FormulaC17H18F3N3O3
Molecular Weight369.34 g/mol
Exact Mass369.13
IUPAC Name2-[(1-benzylpiperidin-4-yl)amino]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid
SMILESO=C(O)c1oc(NC2CCN(Cc3ccccc3)CC2)nc1C(F)(F)F
InChIInChI=1S/C17H18F3N3O3/c18-17(19,20)14-13(15(24)25)26-16(22-14)21-12-6-8-23(9-7-12)10-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,21,22)(H,24,25)
InChIKeyREOLNXNRISFIAT-UHFFFAOYSA-N
XLogP3.47
TPSA78.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.34
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzylpiperidin-4-yl)amino]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid?
The IUPAC name of 2-[(1-benzylpiperidin-4-yl)amino]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid (CID 58428571) is 2-[(1-benzylpiperidin-4-yl)amino]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid.
What is the SMILES notation for 2-[(1-benzylpiperidin-4-yl)amino]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid?
The canonical SMILES for 2-[(1-benzylpiperidin-4-yl)amino]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid is O=C(O)c1oc(NC2CCN(Cc3ccccc3)CC2)nc1C(F)(F)F.
What is the InChIKey of 2-[(1-benzylpiperidin-4-yl)amino]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid?
The InChIKey is REOLNXNRISFIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O3/c18-17(19,20)14-13(15(24)25)26-16(22-14)21-12-6-8-23(9-7-12)10-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,21,22)(H,24,25).
What are the key properties of 2-[(1-benzylpiperidin-4-yl)amino]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid?
2-[(1-benzylpiperidin-4-yl)amino]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid has a molecular weight of 369.34 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzylpiperidin-4-yl)amino]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid is sourced from PubChem (CID 58428571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).