4,4,4-trifluoro-1-[(1S,6S)-3-(5-methyl-1,3-oxazole-4-carbonyl)-3,7-diazabicyclo[4.2.0]octan-7-yl]butan-1-one

C15H18F3N3O3 — CID 138809551

IUPAC4,4,4-trifluoro-1-[(1S,6S)-3-(5-methyl-1,3-oxazole-4-carbonyl)-3,7-diazabicyclo[4.2.0]octan-7-yl]butan-1-one
SMILESCc1ocnc1C(=O)N1CC[C@H]2[C@@H](C1)CN2C(=O)CCC(F)(F)F
InChIInChI=1S/C15H18F3N3O3/c1-9-13(19-8-24-9)14(23)20-5-3-11-10(6-20)7-21(11)12(22)2-4-15(16,17)18/h8,10-11H,2-7H2,1H3/t10-,11-/m0/s1
InChIKeyRDZRCPIVCDWDER-QWRGUYRKSA-N
MW345.32 g/mol
LogP2.00
Rot. Bonds3

About 4,4,4-trifluoro-1-[(1S,6S)-3-(5-methyl-1,3-oxazole-4-carbonyl)-3,7-diazabicyclo[4.2.0]octan-7-yl]butan-1-one

4,4,4-trifluoro-1-[(1S,6S)-3-(5-methyl-1,3-oxazole-4-carbonyl)-3,7-diazabicyclo[4.2.0]octan-7-yl]butan-1-one (PubChem CID 138809551) has the molecular formula C15H18F3N3O3 and a molecular weight of 345.32 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-[(1S,6S)-3-(5-methyl-1,3-oxazole-4-carbonyl)-3,7-diazabicyclo[4.2.0]octan-7-yl]butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-[(1S,6S)-3-(5-methyl-1,3-oxazole-4-carbonyl)-3,7-diazabicyclo[4.2.0]octan-7-yl]butan-1-one
PubChem CID138809551
Molecular FormulaC15H18F3N3O3
Molecular Weight345.32 g/mol
Exact Mass345.13
IUPAC Name4,4,4-trifluoro-1-[(1S,6S)-3-(5-methyl-1,3-oxazole-4-carbonyl)-3,7-diazabicyclo[4.2.0]octan-7-yl]butan-1-one
SMILESCc1ocnc1C(=O)N1CC[C@H]2[C@@H](C1)CN2C(=O)CCC(F)(F)F
InChIInChI=1S/C15H18F3N3O3/c1-9-13(19-8-24-9)14(23)20-5-3-11-10(6-20)7-21(11)12(22)2-4-15(16,17)18/h8,10-11H,2-7H2,1H3/t10-,11-/m0/s1
InChIKeyRDZRCPIVCDWDER-QWRGUYRKSA-N
XLogP2.00
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.32
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4,4,4-trifluoro-1-[(1S,6S)-3-(5-methyl-1,3-oxazole-4-carbonyl)-3,7-diazabicyclo[4.2.0]octan-7-yl]butan-1-one with MolForge

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Related Compounds

1-[(5-Methyl-1,3-oxazol-4-yl)carbonyl]-4-(1-pyrrolidinylcarbonyl)piperidine
CID 70758906
N-Cyclohexyl-N-[2-(dimethylamino)ethyl]-5-methyl-1,3-oxazole-4-carboxamide
CID 74234028
6-Oxa-1-azaspiro[3.3]heptan-1-yl-[5-(trifluoromethyl)-1,3-oxazol-4-yl]methanone
CID 138035908
2,2,2-Trifluoro-1-[7-(4-methyl-1,3-oxazole-5-carbonyl)-3,7-diazabicyclo[4.2.0]octan-3-yl]ethanone
CID 87511805
5-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,3-oxazole-4-carboxamide;hydrochloride
CID 120812394
5-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,3-oxazole-4-carboxamide
CID 120812395
1-Oxa-4-azaspiro[5.5]undecan-4-yl-[5-(trifluoromethyl)-1,3-oxazol-4-yl]methanone
CID 122134871
N-[1-(5-methyl-1,3-oxazole-4-carbonyl)-6-(trifluoromethyl)piperidin-3-yl]acetamide
CID 128989542
N-[(3R,6R)-1-(5-methyl-1,3-oxazole-4-carbonyl)-6-(trifluoromethyl)piperidin-3-yl]acetamide
CID 129491790
N-[(3S,6S)-1-(5-methyl-1,3-oxazole-4-carbonyl)-6-(trifluoromethyl)piperidin-3-yl]acetamide
CID 129491791
N-[(3S,6R)-1-(5-methyl-1,3-oxazole-4-carbonyl)-6-(trifluoromethyl)piperidin-3-yl]acetamide
CID 129491792
N-[(3R,6S)-1-(5-methyl-1,3-oxazole-4-carbonyl)-6-(trifluoromethyl)piperidin-3-yl]acetamide
CID 129491793

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-[(1S,6S)-3-(5-methyl-1,3-oxazole-4-carbonyl)-3,7-diazabicyclo[4.2.0]octan-7-yl]butan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-[(1S,6S)-3-(5-methyl-1,3-oxazole-4-carbonyl)-3,7-diazabicyclo[4.2.0]octan-7-yl]butan-1-one (CID 138809551) is 4,4,4-trifluoro-1-[(1S,6S)-3-(5-methyl-1,3-oxazole-4-carbonyl)-3,7-diazabicyclo[4.2.0]octan-7-yl]butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-[(1S,6S)-3-(5-methyl-1,3-oxazole-4-carbonyl)-3,7-diazabicyclo[4.2.0]octan-7-yl]butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-[(1S,6S)-3-(5-methyl-1,3-oxazole-4-carbonyl)-3,7-diazabicyclo[4.2.0]octan-7-yl]butan-1-one is Cc1ocnc1C(=O)N1CC[C@H]2[C@@H](C1)CN2C(=O)CCC(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-1-[(1S,6S)-3-(5-methyl-1,3-oxazole-4-carbonyl)-3,7-diazabicyclo[4.2.0]octan-7-yl]butan-1-one?
The InChIKey is RDZRCPIVCDWDER-QWRGUYRKSA-N. The full InChI is InChI=1S/C15H18F3N3O3/c1-9-13(19-8-24-9)14(23)20-5-3-11-10(6-20)7-21(11)12(22)2-4-15(16,17)18/h8,10-11H,2-7H2,1H3/t10-,11-/m0/s1.
What are the key properties of 4,4,4-trifluoro-1-[(1S,6S)-3-(5-methyl-1,3-oxazole-4-carbonyl)-3,7-diazabicyclo[4.2.0]octan-7-yl]butan-1-one?
4,4,4-trifluoro-1-[(1S,6S)-3-(5-methyl-1,3-oxazole-4-carbonyl)-3,7-diazabicyclo[4.2.0]octan-7-yl]butan-1-one has a molecular weight of 345.32 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-[(1S,6S)-3-(5-methyl-1,3-oxazole-4-carbonyl)-3,7-diazabicyclo[4.2.0]octan-7-yl]butan-1-one is sourced from PubChem (CID 138809551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).