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

C20H18F3N3O3 — CID 53382903

IUPACN-butyl-2-pyridin-4-yl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide
SMILESCCCCNC(=O)c1nc(-c2ccncc2)oc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H18F3N3O3/c1-2-3-10-25-18(27)16-17(28-19(26-16)14-8-11-24-12-9-14)13-4-6-15(7-5-13)29-20(21,22)23/h4-9,11-12H,2-3,10H2,1H3,(H,25,27)
InChIKeyPOGBBIAEGSXQMF-UHFFFAOYSA-N
MW405.38 g/mol
LogP4.83
Rot. Bonds7

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

N-butyl-2-pyridin-4-yl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide (PubChem CID 53382903) has the molecular formula C20H18F3N3O3 and a molecular weight of 405.38 g/mol. Its IUPAC name is N-butyl-2-pyridin-4-yl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-butyl-2-pyridin-4-yl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide
PubChem CID53382903
Molecular FormulaC20H18F3N3O3
Molecular Weight405.38 g/mol
Exact Mass405.13
IUPAC NameN-butyl-2-pyridin-4-yl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide
SMILESCCCCNC(=O)c1nc(-c2ccncc2)oc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H18F3N3O3/c1-2-3-10-25-18(27)16-17(28-19(26-16)14-8-11-24-12-9-14)13-4-6-15(7-5-13)29-20(21,22)23/h4-9,11-12H,2-3,10H2,1H3,(H,25,27)
InChIKeyPOGBBIAEGSXQMF-UHFFFAOYSA-N
XLogP4.83
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.38
LogP ≤ 54.83
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-2-pyridin-4-yl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of N-butyl-2-pyridin-4-yl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide (CID 53382903) is N-butyl-2-pyridin-4-yl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-butyl-2-pyridin-4-yl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-butyl-2-pyridin-4-yl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide is CCCCNC(=O)c1nc(-c2ccncc2)oc1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-butyl-2-pyridin-4-yl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide?
The InChIKey is POGBBIAEGSXQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O3/c1-2-3-10-25-18(27)16-17(28-19(26-16)14-8-11-24-12-9-14)13-4-6-15(7-5-13)29-20(21,22)23/h4-9,11-12H,2-3,10H2,1H3,(H,25,27).
What are the key properties of N-butyl-2-pyridin-4-yl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide?
N-butyl-2-pyridin-4-yl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide has a molecular weight of 405.38 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-pyridin-4-yl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 53382903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).