(2S,7S,9R)-2-propan-2-yl-7-[[4-(trifluoromethyl)phenyl]methoxy]-4-oxa-1-azatricyclo[7.3.1.05,13]tridecan-12-one

C22H28F3NO3 — CID 177058051

IUPAC(2S,7S,9R)-2-propan-2-yl-7-[[4-(trifluoromethyl)phenyl]methoxy]-4-oxa-1-azatricyclo[7.3.1.05,13]tridecan-12-one
SMILESCC(C)[C@H]1COC2C[C@@H](OCc3ccc(C(F)(F)F)cc3)C[C@H]3CCC(=O)N1C23
InChIInChI=1S/C22H28F3NO3/c1-13(2)18-12-29-19-10-17(9-15-5-8-20(27)26(18)21(15)19)28-11-14-3-6-16(7-4-14)22(23,24)25/h3-4,6-7,13,15,17-19,21H,5,8-12H2,1-2H3/t15-,17+,18-,19?,21?/m1/s1
InChIKeyFWNKNUWUIXYEFR-IIJUAKJGSA-N
MW411.46 g/mol
LogP4.41
Rot. Bonds4

About (2S,7S,9R)-2-propan-2-yl-7-[[4-(trifluoromethyl)phenyl]methoxy]-4-oxa-1-azatricyclo[7.3.1.05,13]tridecan-12-one

(2S,7S,9R)-2-propan-2-yl-7-[[4-(trifluoromethyl)phenyl]methoxy]-4-oxa-1-azatricyclo[7.3.1.05,13]tridecan-12-one (PubChem CID 177058051) has the molecular formula C22H28F3NO3 and a molecular weight of 411.46 g/mol. Its IUPAC name is (2S,7S,9R)-2-propan-2-yl-7-[[4-(trifluoromethyl)phenyl]methoxy]-4-oxa-1-azatricyclo[7.3.1.05,13]tridecan-12-one.

Molecular Properties

Compound Name(2S,7S,9R)-2-propan-2-yl-7-[[4-(trifluoromethyl)phenyl]methoxy]-4-oxa-1-azatricyclo[7.3.1.05,13]tridecan-12-one
PubChem CID177058051
Molecular FormulaC22H28F3NO3
Molecular Weight411.46 g/mol
Exact Mass411.20
IUPAC Name(2S,7S,9R)-2-propan-2-yl-7-[[4-(trifluoromethyl)phenyl]methoxy]-4-oxa-1-azatricyclo[7.3.1.05,13]tridecan-12-one
SMILESCC(C)[C@H]1COC2C[C@@H](OCc3ccc(C(F)(F)F)cc3)C[C@H]3CCC(=O)N1C23
InChIInChI=1S/C22H28F3NO3/c1-13(2)18-12-29-19-10-17(9-15-5-8-20(27)26(18)21(15)19)28-11-14-3-6-16(7-4-14)22(23,24)25/h3-4,6-7,13,15,17-19,21H,5,8-12H2,1-2H3/t15-,17+,18-,19?,21?/m1/s1
InChIKeyFWNKNUWUIXYEFR-IIJUAKJGSA-N
XLogP4.41
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2S,7S,9R)-2-propan-2-yl-7-[[4-(trifluoromethyl)phenyl]methoxy]-4-oxa-1-azatricyclo[7.3.1.05,13]tridecan-12-one with MolForge

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Related Compounds

(4aR,6R)-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-6-[[4-(trifluoromethyl)phenyl]methoxy]-3,4,4a,5,6,7,8,8a-octahydroquinolin-2-one
CID 177058021
(2S,7S,9R)-7-phenylmethoxy-2-propan-2-yl-4-oxa-1-azatricyclo[7.3.1.05,13]tridecan-12-one
CID 177058033

Frequently Asked Questions

What is the IUPAC name of (2S,7S,9R)-2-propan-2-yl-7-[[4-(trifluoromethyl)phenyl]methoxy]-4-oxa-1-azatricyclo[7.3.1.05,13]tridecan-12-one?
The IUPAC name of (2S,7S,9R)-2-propan-2-yl-7-[[4-(trifluoromethyl)phenyl]methoxy]-4-oxa-1-azatricyclo[7.3.1.05,13]tridecan-12-one (CID 177058051) is (2S,7S,9R)-2-propan-2-yl-7-[[4-(trifluoromethyl)phenyl]methoxy]-4-oxa-1-azatricyclo[7.3.1.05,13]tridecan-12-one.
What is the SMILES notation for (2S,7S,9R)-2-propan-2-yl-7-[[4-(trifluoromethyl)phenyl]methoxy]-4-oxa-1-azatricyclo[7.3.1.05,13]tridecan-12-one?
The canonical SMILES for (2S,7S,9R)-2-propan-2-yl-7-[[4-(trifluoromethyl)phenyl]methoxy]-4-oxa-1-azatricyclo[7.3.1.05,13]tridecan-12-one is CC(C)[C@H]1COC2C[C@@H](OCc3ccc(C(F)(F)F)cc3)C[C@H]3CCC(=O)N1C23.
What is the InChIKey of (2S,7S,9R)-2-propan-2-yl-7-[[4-(trifluoromethyl)phenyl]methoxy]-4-oxa-1-azatricyclo[7.3.1.05,13]tridecan-12-one?
The InChIKey is FWNKNUWUIXYEFR-IIJUAKJGSA-N. The full InChI is InChI=1S/C22H28F3NO3/c1-13(2)18-12-29-19-10-17(9-15-5-8-20(27)26(18)21(15)19)28-11-14-3-6-16(7-4-14)22(23,24)25/h3-4,6-7,13,15,17-19,21H,5,8-12H2,1-2H3/t15-,17+,18-,19?,21?/m1/s1.
What are the key properties of (2S,7S,9R)-2-propan-2-yl-7-[[4-(trifluoromethyl)phenyl]methoxy]-4-oxa-1-azatricyclo[7.3.1.05,13]tridecan-12-one?
(2S,7S,9R)-2-propan-2-yl-7-[[4-(trifluoromethyl)phenyl]methoxy]-4-oxa-1-azatricyclo[7.3.1.05,13]tridecan-12-one has a molecular weight of 411.46 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,7S,9R)-2-propan-2-yl-7-[[4-(trifluoromethyl)phenyl]methoxy]-4-oxa-1-azatricyclo[7.3.1.05,13]tridecan-12-one is sourced from PubChem (CID 177058051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).