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

C19H30F3N3O3 — CID 154821585

IUPAC4,4,4-trifluoro-N-[[(1S,5S,6R,7R)-3-[2-(2-methylpropylamino)-2-oxoethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide
SMILESCC(C)CNC(=O)CN1C[C@@H]2[C@H](CNC(=O)CCC(F)(F)F)[C@H]3CC[C@]2(C1)O3
InChIInChI=1S/C19H30F3N3O3/c1-12(2)7-23-17(27)10-25-9-14-13(15-3-5-18(14,11-25)28-15)8-24-16(26)4-6-19(20,21)22/h12-15H,3-11H2,1-2H3,(H,23,27)(H,24,26)/t13-,14+,15+,18+/m0/s1
InChIKeyWSGLIAWYRJPJAE-LUXYFRNMSA-N
MW405.46 g/mol
LogP1.70
Rot. Bonds8

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

4,4,4-trifluoro-N-[[(1S,5S,6R,7R)-3-[2-(2-methylpropylamino)-2-oxoethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide (PubChem CID 154821585) has the molecular formula C19H30F3N3O3 and a molecular weight of 405.46 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-[[(1S,5S,6R,7R)-3-[2-(2-methylpropylamino)-2-oxoethyl]-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-[2-(2-methylpropylamino)-2-oxoethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide
PubChem CID154821585
Molecular FormulaC19H30F3N3O3
Molecular Weight405.46 g/mol
Exact Mass405.22
IUPAC Name4,4,4-trifluoro-N-[[(1S,5S,6R,7R)-3-[2-(2-methylpropylamino)-2-oxoethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide
SMILESCC(C)CNC(=O)CN1C[C@@H]2[C@H](CNC(=O)CCC(F)(F)F)[C@H]3CC[C@]2(C1)O3
InChIInChI=1S/C19H30F3N3O3/c1-12(2)7-23-17(27)10-25-9-14-13(15-3-5-18(14,11-25)28-15)8-24-16(26)4-6-19(20,21)22/h12-15H,3-11H2,1-2H3,(H,23,27)(H,24,26)/t13-,14+,15+,18+/m0/s1
InChIKeyWSGLIAWYRJPJAE-LUXYFRNMSA-N
XLogP1.70
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4,4,4-trifluoro-N-[[(1S,5S,6R,7R)-3-[2-(2-methylpropylamino)-2-oxoethyl]-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-[2-(2-methylpropylamino)-2-oxoethyl]-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-[2-(2-methylpropylamino)-2-oxoethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide (CID 154821585) is 4,4,4-trifluoro-N-[[(1S,5S,6R,7R)-3-[2-(2-methylpropylamino)-2-oxoethyl]-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-[2-(2-methylpropylamino)-2-oxoethyl]-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-[2-(2-methylpropylamino)-2-oxoethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide is CC(C)CNC(=O)CN1C[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-[2-(2-methylpropylamino)-2-oxoethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide?
The InChIKey is WSGLIAWYRJPJAE-LUXYFRNMSA-N. The full InChI is InChI=1S/C19H30F3N3O3/c1-12(2)7-23-17(27)10-25-9-14-13(15-3-5-18(14,11-25)28-15)8-24-16(26)4-6-19(20,21)22/h12-15H,3-11H2,1-2H3,(H,23,27)(H,24,26)/t13-,14+,15+,18+/m0/s1.
What are the key properties of 4,4,4-trifluoro-N-[[(1S,5S,6R,7R)-3-[2-(2-methylpropylamino)-2-oxoethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide?
4,4,4-trifluoro-N-[[(1S,5S,6R,7R)-3-[2-(2-methylpropylamino)-2-oxoethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide has a molecular weight of 405.46 g/mol, XLogP of 1.70, 8 rotatable bonds, 2 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-[2-(2-methylpropylamino)-2-oxoethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide is sourced from PubChem (CID 154821585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).