N-butyl-5-phenyl-2-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1,3-oxazole-4-carboxamide

C26H28F3N3O4S — CID 51361449

IUPACN-butyl-5-phenyl-2-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1,3-oxazole-4-carboxamide
SMILESCCCCNC(=O)c1nc(C2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)oc1-c1ccccc1
InChIInChI=1S/C26H28F3N3O4S/c1-2-3-15-30-24(33)22-23(18-9-5-4-6-10-18)36-25(31-22)19-13-16-32(17-14-19)37(34,35)21-12-8-7-11-20(21)26(27,28)29/h4-12,19H,2-3,13-17H2,1H3,(H,30,33)
InChIKeyMGORIOJADRBTNB-UHFFFAOYSA-N
MW535.59 g/mol
LogP5.46
Rot. Bonds8

About N-butyl-5-phenyl-2-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1,3-oxazole-4-carboxamide

N-butyl-5-phenyl-2-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1,3-oxazole-4-carboxamide (PubChem CID 51361449) has the molecular formula C26H28F3N3O4S and a molecular weight of 535.59 g/mol. Its IUPAC name is N-butyl-5-phenyl-2-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-butyl-5-phenyl-2-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1,3-oxazole-4-carboxamide
PubChem CID51361449
Molecular FormulaC26H28F3N3O4S
Molecular Weight535.59 g/mol
Exact Mass535.18
IUPAC NameN-butyl-5-phenyl-2-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1,3-oxazole-4-carboxamide
SMILESCCCCNC(=O)c1nc(C2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)oc1-c1ccccc1
InChIInChI=1S/C26H28F3N3O4S/c1-2-3-15-30-24(33)22-23(18-9-5-4-6-10-18)36-25(31-22)19-13-16-32(17-14-19)37(34,35)21-12-8-7-11-20(21)26(27,28)29/h4-12,19H,2-3,13-17H2,1H3,(H,30,33)
InChIKeyMGORIOJADRBTNB-UHFFFAOYSA-N
XLogP5.46
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.59
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-butyl-5-phenyl-2-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1,3-oxazole-4-carboxamide?
The IUPAC name of N-butyl-5-phenyl-2-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1,3-oxazole-4-carboxamide (CID 51361449) is N-butyl-5-phenyl-2-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-butyl-5-phenyl-2-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-butyl-5-phenyl-2-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1,3-oxazole-4-carboxamide is CCCCNC(=O)c1nc(C2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)oc1-c1ccccc1.
What is the InChIKey of N-butyl-5-phenyl-2-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1,3-oxazole-4-carboxamide?
The InChIKey is MGORIOJADRBTNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N3O4S/c1-2-3-15-30-24(33)22-23(18-9-5-4-6-10-18)36-25(31-22)19-13-16-32(17-14-19)37(34,35)21-12-8-7-11-20(21)26(27,28)29/h4-12,19H,2-3,13-17H2,1H3,(H,30,33).
What are the key properties of N-butyl-5-phenyl-2-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1,3-oxazole-4-carboxamide?
N-butyl-5-phenyl-2-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1,3-oxazole-4-carboxamide has a molecular weight of 535.59 g/mol, XLogP of 5.46, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-5-phenyl-2-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 51361449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).