4-(3-cyanophenyl)-2-(4-methylphenyl)-N-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]-1,3-oxazole-5-carboxamide

C26H19F3N4O3 — CID 46917302

IUPAC4-(3-cyanophenyl)-2-(4-methylphenyl)-N-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]-1,3-oxazole-5-carboxamide
SMILESCc1ccc(-c2nc(-c3cccc(C#N)c3)c(C(=O)N[C@H](C)c3ccc(C(F)(F)F)[n+]([O-])c3)o2)cc1
InChIInChI=1S/C26H19F3N4O3/c1-15-6-8-18(9-7-15)25-32-22(19-5-3-4-17(12-19)13-30)23(36-25)24(34)31-16(2)20-10-11-21(26(27,28)29)33(35)14-20/h3-12,14,16H,1-2H3,(H,31,34)/t16-/m1/s1
InChIKeyJCQIBFYYVIIFAP-MRXNPFEDSA-N
MW492.46 g/mol
LogP5.33
Rot. Bonds5

About 4-(3-cyanophenyl)-2-(4-methylphenyl)-N-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]-1,3-oxazole-5-carboxamide

4-(3-cyanophenyl)-2-(4-methylphenyl)-N-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]-1,3-oxazole-5-carboxamide (PubChem CID 46917302) has the molecular formula C26H19F3N4O3 and a molecular weight of 492.46 g/mol. Its IUPAC name is 4-(3-cyanophenyl)-2-(4-methylphenyl)-N-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound Name4-(3-cyanophenyl)-2-(4-methylphenyl)-N-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]-1,3-oxazole-5-carboxamide
PubChem CID46917302
Molecular FormulaC26H19F3N4O3
Molecular Weight492.46 g/mol
Exact Mass492.14
IUPAC Name4-(3-cyanophenyl)-2-(4-methylphenyl)-N-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]-1,3-oxazole-5-carboxamide
SMILESCc1ccc(-c2nc(-c3cccc(C#N)c3)c(C(=O)N[C@H](C)c3ccc(C(F)(F)F)[n+]([O-])c3)o2)cc1
InChIInChI=1S/C26H19F3N4O3/c1-15-6-8-18(9-7-15)25-32-22(19-5-3-4-17(12-19)13-30)23(36-25)24(34)31-16(2)20-10-11-21(26(27,28)29)33(35)14-20/h3-12,14,16H,1-2H3,(H,31,34)/t16-/m1/s1
InChIKeyJCQIBFYYVIIFAP-MRXNPFEDSA-N
XLogP5.33
TPSA105.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.46
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

6-(4-methylphenyl)-N-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]-2-propan-2-ylpyrimidine-4-carboxamide
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3-cyano-N-[1-(4-methylphenyl)ethyl]benzamide
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N-[(1S)-1-[3-(3-cyanophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
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2-(3-cyanophenyl)-5-methylbenzoic acid
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CID 35905657
3-cyano-N-[4-(4-methyl-1,3-benzoxazol-2-yl)phenyl]benzamide
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[methyl-[1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]-oxo-λ6-sulfanylidene]cyanamide
CID 72696792
N-[(1R)-1-[6-(1,1-difluoroethyl)-1-oxidopyridin-1-ium-3-yl]ethyl]-2-(2,4-difluorophenyl)-6-(2,2,2-trifluoro-1-hydroxyethyl)pyridine-4-carboxamide
CID 86657034
N-[1-(3-cyanophenyl)ethyl]-1-(4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 4-(3-cyanophenyl)-2-(4-methylphenyl)-N-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]-1,3-oxazole-5-carboxamide?
The IUPAC name of 4-(3-cyanophenyl)-2-(4-methylphenyl)-N-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]-1,3-oxazole-5-carboxamide (CID 46917302) is 4-(3-cyanophenyl)-2-(4-methylphenyl)-N-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]-1,3-oxazole-5-carboxamide.
What is the SMILES notation for 4-(3-cyanophenyl)-2-(4-methylphenyl)-N-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]-1,3-oxazole-5-carboxamide?
The canonical SMILES for 4-(3-cyanophenyl)-2-(4-methylphenyl)-N-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]-1,3-oxazole-5-carboxamide is Cc1ccc(-c2nc(-c3cccc(C#N)c3)c(C(=O)N[C@H](C)c3ccc(C(F)(F)F)[n+]([O-])c3)o2)cc1.
What is the InChIKey of 4-(3-cyanophenyl)-2-(4-methylphenyl)-N-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]-1,3-oxazole-5-carboxamide?
The InChIKey is JCQIBFYYVIIFAP-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H19F3N4O3/c1-15-6-8-18(9-7-15)25-32-22(19-5-3-4-17(12-19)13-30)23(36-25)24(34)31-16(2)20-10-11-21(26(27,28)29)33(35)14-20/h3-12,14,16H,1-2H3,(H,31,34)/t16-/m1/s1.
What are the key properties of 4-(3-cyanophenyl)-2-(4-methylphenyl)-N-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]-1,3-oxazole-5-carboxamide?
4-(3-cyanophenyl)-2-(4-methylphenyl)-N-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]-1,3-oxazole-5-carboxamide has a molecular weight of 492.46 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyanophenyl)-2-(4-methylphenyl)-N-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 46917302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).