2-anilino-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide

C21H14BrF3N6O2 — CID 155968191

IUPAC2-anilino-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESO=C(NCc1nc(-c2cccc(Br)c2)no1)c1cnc(Nc2ccccc2)nc1C(F)(F)F
InChIInChI=1S/C21H14BrF3N6O2/c22-13-6-4-5-12(9-13)18-29-16(33-31-18)11-26-19(32)15-10-27-20(30-17(15)21(23,24)25)28-14-7-2-1-3-8-14/h1-10H,11H2,(H,26,32)(H,27,28,30)
InChIKeyXMTNZQNXTIOGDG-UHFFFAOYSA-N
MW519.28 g/mol
LogP4.98
Rot. Bonds6

About 2-anilino-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide

2-anilino-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide (PubChem CID 155968191) has the molecular formula C21H14BrF3N6O2 and a molecular weight of 519.28 g/mol. Its IUPAC name is 2-anilino-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-anilino-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide
PubChem CID155968191
Molecular FormulaC21H14BrF3N6O2
Molecular Weight519.28 g/mol
Exact Mass518.03
IUPAC Name2-anilino-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESO=C(NCc1nc(-c2cccc(Br)c2)no1)c1cnc(Nc2ccccc2)nc1C(F)(F)F
InChIInChI=1S/C21H14BrF3N6O2/c22-13-6-4-5-12(9-13)18-29-16(33-31-18)11-26-19(32)15-10-27-20(30-17(15)21(23,24)25)28-14-7-2-1-3-8-14/h1-10H,11H2,(H,26,32)(H,27,28,30)
InChIKeyXMTNZQNXTIOGDG-UHFFFAOYSA-N
XLogP4.98
TPSA105.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.28
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3-bromoanilino)-N-[(4-cyanophenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide
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N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylsulfanylbenzamide
CID 50874702
2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methoxy]-N-phenylbenzamide
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4-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-N-phenyl-1,3,5-triazine-2,4,6-triamine
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CID 60683326
N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-phenoxybutanamide
CID 50874670
(5S)-N-benzyl-5-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4,5-dihydro-1,2-oxazole-3-carboxamide
CID 95166704
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-prop-2-enylurea
CID 122151235
N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(3-chlorophenoxy)acetamide
CID 50875156
2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methoxy]benzamide
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Frequently Asked Questions

What is the IUPAC name of 2-anilino-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-anilino-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide (CID 155968191) is 2-anilino-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-anilino-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-anilino-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide is O=C(NCc1nc(-c2cccc(Br)c2)no1)c1cnc(Nc2ccccc2)nc1C(F)(F)F.
What is the InChIKey of 2-anilino-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The InChIKey is XMTNZQNXTIOGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrF3N6O2/c22-13-6-4-5-12(9-13)18-29-16(33-31-18)11-26-19(32)15-10-27-20(30-17(15)21(23,24)25)28-14-7-2-1-3-8-14/h1-10H,11H2,(H,26,32)(H,27,28,30).
What are the key properties of 2-anilino-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide?
2-anilino-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide has a molecular weight of 519.28 g/mol, XLogP of 4.98, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 155968191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).