2-methyl-3-phenyl-N-[1-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]cycloprop-2-ene-1-carboxamide

C22H18F3N3O2 — CID 171353424

IUPAC2-methyl-3-phenyl-N-[1-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]cycloprop-2-ene-1-carboxamide
SMILESCC1=C(c2ccccc2)C1C(=O)NC(C)c1nc(-c2ccc(C(F)(F)F)cc2)no1
InChIInChI=1S/C22H18F3N3O2/c1-12-17(14-6-4-3-5-7-14)18(12)20(29)26-13(2)21-27-19(28-30-21)15-8-10-16(11-9-15)22(23,24)25/h3-11,13,18H,1-2H3,(H,26,29)
InChIKeyKMKPNFMRNGXUPH-UHFFFAOYSA-N
MW413.40 g/mol
LogP5.04
Rot. Bonds5

About 2-methyl-3-phenyl-N-[1-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]cycloprop-2-ene-1-carboxamide

2-methyl-3-phenyl-N-[1-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]cycloprop-2-ene-1-carboxamide (PubChem CID 171353424) has the molecular formula C22H18F3N3O2 and a molecular weight of 413.40 g/mol. Its IUPAC name is 2-methyl-3-phenyl-N-[1-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]cycloprop-2-ene-1-carboxamide.

Molecular Properties

Compound Name2-methyl-3-phenyl-N-[1-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]cycloprop-2-ene-1-carboxamide
PubChem CID171353424
Molecular FormulaC22H18F3N3O2
Molecular Weight413.40 g/mol
Exact Mass413.14
IUPAC Name2-methyl-3-phenyl-N-[1-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]cycloprop-2-ene-1-carboxamide
SMILESCC1=C(c2ccccc2)C1C(=O)NC(C)c1nc(-c2ccc(C(F)(F)F)cc2)no1
InChIInChI=1S/C22H18F3N3O2/c1-12-17(14-6-4-3-5-7-14)18(12)20(29)26-13(2)21-27-19(28-30-21)15-8-10-16(11-9-15)22(23,24)25/h3-11,13,18H,1-2H3,(H,26,29)
InChIKeyKMKPNFMRNGXUPH-UHFFFAOYSA-N
XLogP5.04
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.40
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-(trifluoromethyl)benzamide
CID 83288684
N-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]cyclohexanecarboxamide
CID 6458644
N-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]cyclobutanecarboxamide
CID 91635714
2,2-dimethyl-N-[(1R)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]propanamide
CID 7449710
N-[1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 17101424
3-methyl-N-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]benzamide
CID 17101235
1-cyclohexyl-3-[(1R)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]urea
CID 25421755
1-cyclohexyl-3-[(1S)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]urea
CID 25421760
4-fluoro-N-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 17101349
N-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-pyridin-4-ylbenzamide
CID 25211295
N-[1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]-4-(trifluoromethyl)benzamide
CID 83279748
3-[[(1S)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]carbamoyl]pyrazine-2-carboxylic acid
CID 95858995

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-phenyl-N-[1-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]cycloprop-2-ene-1-carboxamide?
The IUPAC name of 2-methyl-3-phenyl-N-[1-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]cycloprop-2-ene-1-carboxamide (CID 171353424) is 2-methyl-3-phenyl-N-[1-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]cycloprop-2-ene-1-carboxamide.
What is the SMILES notation for 2-methyl-3-phenyl-N-[1-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]cycloprop-2-ene-1-carboxamide?
The canonical SMILES for 2-methyl-3-phenyl-N-[1-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]cycloprop-2-ene-1-carboxamide is CC1=C(c2ccccc2)C1C(=O)NC(C)c1nc(-c2ccc(C(F)(F)F)cc2)no1.
What is the InChIKey of 2-methyl-3-phenyl-N-[1-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]cycloprop-2-ene-1-carboxamide?
The InChIKey is KMKPNFMRNGXUPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O2/c1-12-17(14-6-4-3-5-7-14)18(12)20(29)26-13(2)21-27-19(28-30-21)15-8-10-16(11-9-15)22(23,24)25/h3-11,13,18H,1-2H3,(H,26,29).
What are the key properties of 2-methyl-3-phenyl-N-[1-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]cycloprop-2-ene-1-carboxamide?
2-methyl-3-phenyl-N-[1-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]cycloprop-2-ene-1-carboxamide has a molecular weight of 413.40 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-phenyl-N-[1-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]cycloprop-2-ene-1-carboxamide is sourced from PubChem (CID 171353424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).