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

C18H27F3N2O3 — CID 155501643

IUPAC4,4,4-trifluoro-N-[[(1S,5S,6R,7R)-3-(oxan-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide
SMILESO=C(CCC(F)(F)F)NC[C@H]1[C@H]2CN(C3CCOCC3)C[C@]23CC[C@H]1O3
InChIInChI=1S/C18H27F3N2O3/c19-18(20,21)6-2-16(24)22-9-13-14-10-23(12-3-7-25-8-4-12)11-17(14)5-1-15(13)26-17/h12-15H,1-11H2,(H,22,24)/t13-,14+,15+,17+/m0/s1
InChIKeyOPGPXPANPYLMQI-KLZNWCGWSA-N
MW376.42 g/mol
LogP2.10
Rot. Bonds5

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

4,4,4-trifluoro-N-[[(1S,5S,6R,7R)-3-(oxan-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide (PubChem CID 155501643) has the molecular formula C18H27F3N2O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-[[(1S,5S,6R,7R)-3-(oxan-4-yl)-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-(oxan-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide
PubChem CID155501643
Molecular FormulaC18H27F3N2O3
Molecular Weight376.42 g/mol
Exact Mass376.20
IUPAC Name4,4,4-trifluoro-N-[[(1S,5S,6R,7R)-3-(oxan-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide
SMILESO=C(CCC(F)(F)F)NC[C@H]1[C@H]2CN(C3CCOCC3)C[C@]23CC[C@H]1O3
InChIInChI=1S/C18H27F3N2O3/c19-18(20,21)6-2-16(24)22-9-13-14-10-23(12-3-7-25-8-4-12)11-17(14)5-1-15(13)26-17/h12-15H,1-11H2,(H,22,24)/t13-,14+,15+,17+/m0/s1
InChIKeyOPGPXPANPYLMQI-KLZNWCGWSA-N
XLogP2.10
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4,4,4-trifluoro-N-[[(1S,5S,6R,7R)-3-(oxan-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-[[(1S,5S,6R,7R)-3-(oxan-4-yl)-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-(oxan-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide (CID 155501643) is 4,4,4-trifluoro-N-[[(1S,5S,6R,7R)-3-(oxan-4-yl)-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-(oxan-4-yl)-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-(oxan-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide is O=C(CCC(F)(F)F)NC[C@H]1[C@H]2CN(C3CCOCC3)C[C@]23CC[C@H]1O3.
What is the InChIKey of 4,4,4-trifluoro-N-[[(1S,5S,6R,7R)-3-(oxan-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide?
The InChIKey is OPGPXPANPYLMQI-KLZNWCGWSA-N. The full InChI is InChI=1S/C18H27F3N2O3/c19-18(20,21)6-2-16(24)22-9-13-14-10-23(12-3-7-25-8-4-12)11-17(14)5-1-15(13)26-17/h12-15H,1-11H2,(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-(oxan-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide?
4,4,4-trifluoro-N-[[(1S,5S,6R,7R)-3-(oxan-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide has a molecular weight of 376.42 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-[[(1S,5S,6R,7R)-3-(oxan-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide is sourced from PubChem (CID 155501643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).