4,4,4-trifluoro-N-[[(1S,5S,6R,7R)-3-(3-methylbut-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide

C18H27F3N2O2 — CID 155492250

IUPAC4,4,4-trifluoro-N-[[(1S,5S,6R,7R)-3-(3-methylbut-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide
SMILESCC(C)=CCN1C[C@@H]2[C@H](CNC(=O)CCC(F)(F)F)[C@H]3CC[C@]2(C1)O3
InChIInChI=1S/C18H27F3N2O2/c1-12(2)5-8-23-10-14-13(15-3-6-17(14,11-23)25-15)9-22-16(24)4-7-18(19,20)21/h5,13-15H,3-4,6-11H2,1-2H3,(H,22,24)/t13-,14+,15+,17+/m0/s1
InChIKeyAEWJWBPBWITQJI-KLZNWCGWSA-N
MW360.42 g/mol
LogP2.89
Rot. Bonds6

About 4,4,4-trifluoro-N-[[(1S,5S,6R,7R)-3-(3-methylbut-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide

4,4,4-trifluoro-N-[[(1S,5S,6R,7R)-3-(3-methylbut-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide (PubChem CID 155492250) has the molecular formula C18H27F3N2O2 and a molecular weight of 360.42 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-[[(1S,5S,6R,7R)-3-(3-methylbut-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide.

Molecular Properties

Compound Name4,4,4-trifluoro-N-[[(1S,5S,6R,7R)-3-(3-methylbut-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide
PubChem CID155492250
Molecular FormulaC18H27F3N2O2
Molecular Weight360.42 g/mol
Exact Mass360.20
IUPAC Name4,4,4-trifluoro-N-[[(1S,5S,6R,7R)-3-(3-methylbut-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide
SMILESCC(C)=CCN1C[C@@H]2[C@H](CNC(=O)CCC(F)(F)F)[C@H]3CC[C@]2(C1)O3
InChIInChI=1S/C18H27F3N2O2/c1-12(2)5-8-23-10-14-13(15-3-6-17(14,11-23)25-15)9-22-16(24)4-7-18(19,20)21/h5,13-15H,3-4,6-11H2,1-2H3,(H,22,24)/t13-,14+,15+,17+/m0/s1
InChIKeyAEWJWBPBWITQJI-KLZNWCGWSA-N
XLogP2.89
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-[[(1S,5S,6R,7R)-3-(3-methylbut-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide?
The IUPAC name of 4,4,4-trifluoro-N-[[(1S,5S,6R,7R)-3-(3-methylbut-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide (CID 155492250) is 4,4,4-trifluoro-N-[[(1S,5S,6R,7R)-3-(3-methylbut-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide.
What is the SMILES notation for 4,4,4-trifluoro-N-[[(1S,5S,6R,7R)-3-(3-methylbut-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide?
The canonical SMILES for 4,4,4-trifluoro-N-[[(1S,5S,6R,7R)-3-(3-methylbut-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide is CC(C)=CCN1C[C@@H]2[C@H](CNC(=O)CCC(F)(F)F)[C@H]3CC[C@]2(C1)O3.
What is the InChIKey of 4,4,4-trifluoro-N-[[(1S,5S,6R,7R)-3-(3-methylbut-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide?
The InChIKey is AEWJWBPBWITQJI-KLZNWCGWSA-N. The full InChI is InChI=1S/C18H27F3N2O2/c1-12(2)5-8-23-10-14-13(15-3-6-17(14,11-23)25-15)9-22-16(24)4-7-18(19,20)21/h5,13-15H,3-4,6-11H2,1-2H3,(H,22,24)/t13-,14+,15+,17+/m0/s1.
What are the key properties of 4,4,4-trifluoro-N-[[(1S,5S,6R,7R)-3-(3-methylbut-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide?
4,4,4-trifluoro-N-[[(1S,5S,6R,7R)-3-(3-methylbut-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide has a molecular weight of 360.42 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-[[(1S,5S,6R,7R)-3-(3-methylbut-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide is sourced from PubChem (CID 155492250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).