2-methyl-N-[1-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-oxo-3-[[4-(trifluoromethyl)phenyl]methoxy]butan-2-yl]propanamide

C22H29F3N2O4 — CID 171593825

IUPAC2-methyl-N-[1-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-oxo-3-[[4-(trifluoromethyl)phenyl]methoxy]butan-2-yl]propanamide
SMILESCC(C)C(=O)NC(C(=O)N1C2CCC1COC2)C(C)OCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H29F3N2O4/c1-13(2)20(28)26-19(21(29)27-17-8-9-18(27)12-30-11-17)14(3)31-10-15-4-6-16(7-5-15)22(23,24)25/h4-7,13-14,17-19H,8-12H2,1-3H3,(H,26,28)
InChIKeyUNHMTFVWBIDQKO-UHFFFAOYSA-N
MW442.48 g/mol
LogP3.14
Rot. Bonds7

About 2-methyl-N-[1-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-oxo-3-[[4-(trifluoromethyl)phenyl]methoxy]butan-2-yl]propanamide

2-methyl-N-[1-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-oxo-3-[[4-(trifluoromethyl)phenyl]methoxy]butan-2-yl]propanamide (PubChem CID 171593825) has the molecular formula C22H29F3N2O4 and a molecular weight of 442.48 g/mol. Its IUPAC name is 2-methyl-N-[1-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-oxo-3-[[4-(trifluoromethyl)phenyl]methoxy]butan-2-yl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[1-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-oxo-3-[[4-(trifluoromethyl)phenyl]methoxy]butan-2-yl]propanamide
PubChem CID171593825
Molecular FormulaC22H29F3N2O4
Molecular Weight442.48 g/mol
Exact Mass442.21
IUPAC Name2-methyl-N-[1-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-oxo-3-[[4-(trifluoromethyl)phenyl]methoxy]butan-2-yl]propanamide
SMILESCC(C)C(=O)NC(C(=O)N1C2CCC1COC2)C(C)OCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H29F3N2O4/c1-13(2)20(28)26-19(21(29)27-17-8-9-18(27)12-30-11-17)14(3)31-10-15-4-6-16(7-5-15)22(23,24)25/h4-7,13-14,17-19H,8-12H2,1-3H3,(H,26,28)
InChIKeyUNHMTFVWBIDQKO-UHFFFAOYSA-N
XLogP3.14
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-methyl-N-[1-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-oxo-3-[[4-(trifluoromethyl)phenyl]methoxy]butan-2-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[1-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-oxo-3-[[4-(trifluoromethyl)phenyl]methoxy]butan-2-yl]propanamide?
The IUPAC name of 2-methyl-N-[1-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-oxo-3-[[4-(trifluoromethyl)phenyl]methoxy]butan-2-yl]propanamide (CID 171593825) is 2-methyl-N-[1-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-oxo-3-[[4-(trifluoromethyl)phenyl]methoxy]butan-2-yl]propanamide.
What is the SMILES notation for 2-methyl-N-[1-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-oxo-3-[[4-(trifluoromethyl)phenyl]methoxy]butan-2-yl]propanamide?
The canonical SMILES for 2-methyl-N-[1-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-oxo-3-[[4-(trifluoromethyl)phenyl]methoxy]butan-2-yl]propanamide is CC(C)C(=O)NC(C(=O)N1C2CCC1COC2)C(C)OCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-methyl-N-[1-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-oxo-3-[[4-(trifluoromethyl)phenyl]methoxy]butan-2-yl]propanamide?
The InChIKey is UNHMTFVWBIDQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3N2O4/c1-13(2)20(28)26-19(21(29)27-17-8-9-18(27)12-30-11-17)14(3)31-10-15-4-6-16(7-5-15)22(23,24)25/h4-7,13-14,17-19H,8-12H2,1-3H3,(H,26,28).
What are the key properties of 2-methyl-N-[1-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-oxo-3-[[4-(trifluoromethyl)phenyl]methoxy]butan-2-yl]propanamide?
2-methyl-N-[1-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-oxo-3-[[4-(trifluoromethyl)phenyl]methoxy]butan-2-yl]propanamide has a molecular weight of 442.48 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[1-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-oxo-3-[[4-(trifluoromethyl)phenyl]methoxy]butan-2-yl]propanamide is sourced from PubChem (CID 171593825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).