4,7,7-trimethyl-3-oxo-N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide

C19H18F3N3O4 — CID 150598750

IUPAC4,7,7-trimethyl-3-oxo-N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide
SMILESCC12CCC(C(=O)Nc3ccc(-c4noc(C(F)(F)F)n4)cc3)(OC1=O)C2(C)C
InChIInChI=1S/C19H18F3N3O4/c1-16(2)17(3)8-9-18(16,28-15(17)27)13(26)23-11-6-4-10(5-7-11)12-24-14(29-25-12)19(20,21)22/h4-7H,8-9H2,1-3H3,(H,23,26)
InChIKeyIRKNLGSGFZBYQL-UHFFFAOYSA-N
MW409.36 g/mol
LogP3.82
Rot. Bonds3

About 4,7,7-trimethyl-3-oxo-N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide

4,7,7-trimethyl-3-oxo-N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 150598750) has the molecular formula C19H18F3N3O4 and a molecular weight of 409.36 g/mol. Its IUPAC name is 4,7,7-trimethyl-3-oxo-N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound Name4,7,7-trimethyl-3-oxo-N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide
PubChem CID150598750
Molecular FormulaC19H18F3N3O4
Molecular Weight409.36 g/mol
Exact Mass409.12
IUPAC Name4,7,7-trimethyl-3-oxo-N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide
SMILESCC12CCC(C(=O)Nc3ccc(-c4noc(C(F)(F)F)n4)cc3)(OC1=O)C2(C)C
InChIInChI=1S/C19H18F3N3O4/c1-16(2)17(3)8-9-18(16,28-15(17)27)13(26)23-11-6-4-10(5-7-11)12-24-14(29-25-12)19(20,21)22/h4-7H,8-9H2,1-3H3,(H,23,26)
InChIKeyIRKNLGSGFZBYQL-UHFFFAOYSA-N
XLogP3.82
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.36
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4,7,7-trimethyl-3-oxo-N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide with MolForge

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Related Compounds

1-fluoro-N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]cyclopropane-1-carboxamide
CID 134366998
(1R,4R)-N-(4-fluorophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 6544490
N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 19847727
(4S)-4,7,7-trimethyl-3-oxo-N-[4-[[4-[[(4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]phenyl]methyl]phenyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 176542286
methyl 4-[[(1R,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]benzoate
CID 6544491
2-methyl-N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]propanamide
CID 134367043
1-(2,2,5,5-tetramethyloxolan-3-yl)-3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]urea
CID 127768392
(2S)-2-amino-N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]propanamide
CID 119314171
N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]cyclobutanecarboxamide
CID 134367045
(1R,4S)-4,7,7-trimethyl-3-oxo-N-[6-[[(1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]-2-pyridinyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 1236888
1-methoxy-3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea
CID 135326270
3-methoxy-5-oxo-N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]cyclohex-3-ene-1-carboxamide
CID 151813057

Frequently Asked Questions

What is the IUPAC name of 4,7,7-trimethyl-3-oxo-N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of 4,7,7-trimethyl-3-oxo-N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide (CID 150598750) is 4,7,7-trimethyl-3-oxo-N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for 4,7,7-trimethyl-3-oxo-N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for 4,7,7-trimethyl-3-oxo-N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide is CC12CCC(C(=O)Nc3ccc(-c4noc(C(F)(F)F)n4)cc3)(OC1=O)C2(C)C.
What is the InChIKey of 4,7,7-trimethyl-3-oxo-N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is IRKNLGSGFZBYQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O4/c1-16(2)17(3)8-9-18(16,28-15(17)27)13(26)23-11-6-4-10(5-7-11)12-24-14(29-25-12)19(20,21)22/h4-7H,8-9H2,1-3H3,(H,23,26).
What are the key properties of 4,7,7-trimethyl-3-oxo-N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
4,7,7-trimethyl-3-oxo-N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 409.36 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7,7-trimethyl-3-oxo-N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 150598750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).