N-[[(1S,5S,6R,7R)-3-(4,4,4-trifluorobutanoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]oxane-4-carboxamide

C19H27F3N2O4 — CID 135103271

IUPACN-[[(1S,5S,6R,7R)-3-(4,4,4-trifluorobutanoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]oxane-4-carboxamide
SMILESO=C(NC[C@H]1[C@H]2CN(C(=O)CCC(F)(F)F)C[C@]23CC[C@H]1O3)C1CCOCC1
InChIInChI=1S/C19H27F3N2O4/c20-19(21,22)6-2-16(25)24-10-14-13(15-1-5-18(14,11-24)28-15)9-23-17(26)12-3-7-27-8-4-12/h12-15H,1-11H2,(H,23,26)/t13-,14+,15+,18+/m0/s1
InChIKeyCFKOVIOLVXTYTR-LUXYFRNMSA-N
MW404.43 g/mol
LogP1.88
Rot. Bonds5

About N-[[(1S,5S,6R,7R)-3-(4,4,4-trifluorobutanoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]oxane-4-carboxamide

N-[[(1S,5S,6R,7R)-3-(4,4,4-trifluorobutanoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]oxane-4-carboxamide (PubChem CID 135103271) has the molecular formula C19H27F3N2O4 and a molecular weight of 404.43 g/mol. Its IUPAC name is N-[[(1S,5S,6R,7R)-3-(4,4,4-trifluorobutanoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-[[(1S,5S,6R,7R)-3-(4,4,4-trifluorobutanoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]oxane-4-carboxamide
PubChem CID135103271
Molecular FormulaC19H27F3N2O4
Molecular Weight404.43 g/mol
Exact Mass404.19
IUPAC NameN-[[(1S,5S,6R,7R)-3-(4,4,4-trifluorobutanoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]oxane-4-carboxamide
SMILESO=C(NC[C@H]1[C@H]2CN(C(=O)CCC(F)(F)F)C[C@]23CC[C@H]1O3)C1CCOCC1
InChIInChI=1S/C19H27F3N2O4/c20-19(21,22)6-2-16(25)24-10-14-13(15-1-5-18(14,11-24)28-15)9-23-17(26)12-3-7-27-8-4-12/h12-15H,1-11H2,(H,23,26)/t13-,14+,15+,18+/m0/s1
InChIKeyCFKOVIOLVXTYTR-LUXYFRNMSA-N
XLogP1.88
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(1S,5S,6R,7R)-3-(4,4,4-trifluorobutanoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]oxane-4-carboxamide?
The IUPAC name of N-[[(1S,5S,6R,7R)-3-(4,4,4-trifluorobutanoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]oxane-4-carboxamide (CID 135103271) is N-[[(1S,5S,6R,7R)-3-(4,4,4-trifluorobutanoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]oxane-4-carboxamide.
What is the SMILES notation for N-[[(1S,5S,6R,7R)-3-(4,4,4-trifluorobutanoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]oxane-4-carboxamide?
The canonical SMILES for N-[[(1S,5S,6R,7R)-3-(4,4,4-trifluorobutanoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]oxane-4-carboxamide is O=C(NC[C@H]1[C@H]2CN(C(=O)CCC(F)(F)F)C[C@]23CC[C@H]1O3)C1CCOCC1.
What is the InChIKey of N-[[(1S,5S,6R,7R)-3-(4,4,4-trifluorobutanoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]oxane-4-carboxamide?
The InChIKey is CFKOVIOLVXTYTR-LUXYFRNMSA-N. The full InChI is InChI=1S/C19H27F3N2O4/c20-19(21,22)6-2-16(25)24-10-14-13(15-1-5-18(14,11-24)28-15)9-23-17(26)12-3-7-27-8-4-12/h12-15H,1-11H2,(H,23,26)/t13-,14+,15+,18+/m0/s1.
What are the key properties of N-[[(1S,5S,6R,7R)-3-(4,4,4-trifluorobutanoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]oxane-4-carboxamide?
N-[[(1S,5S,6R,7R)-3-(4,4,4-trifluorobutanoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]oxane-4-carboxamide has a molecular weight of 404.43 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,5S,6R,7R)-3-(4,4,4-trifluorobutanoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]oxane-4-carboxamide is sourced from PubChem (CID 135103271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).