2-[(E)-[(1R,2S)-1-hydroxy-2-methyl-1-[4-(trifluoromethyl)phenyl]pentan-3-ylidene]amino]-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one

C23H29F3N2O3 — CID 177440184

IUPAC2-[(E)-[(1R,2S)-1-hydroxy-2-methyl-1-[4-(trifluoromethyl)phenyl]pentan-3-ylidene]amino]-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one
SMILESCC/C(=N\N1C(=O)OC2CC3CCC21C3(C)C)[C@H](C)[C@@H](O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H29F3N2O3/c1-5-17(13(2)19(29)14-6-8-15(9-7-14)23(24,25)26)27-28-20(30)31-18-12-16-10-11-22(18,28)21(16,3)4/h6-9,13,16,18-19,29H,5,10-12H2,1-4H3/b27-17+/t13-,16?,18?,19+,22?/m0/s1
InChIKeyIZRNRRCXJDLDTD-NEKWSNFZSA-N
MW438.49 g/mol
LogP5.54
Rot. Bonds5

About 2-[(E)-[(1R,2S)-1-hydroxy-2-methyl-1-[4-(trifluoromethyl)phenyl]pentan-3-ylidene]amino]-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one

2-[(E)-[(1R,2S)-1-hydroxy-2-methyl-1-[4-(trifluoromethyl)phenyl]pentan-3-ylidene]amino]-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one (PubChem CID 177440184) has the molecular formula C23H29F3N2O3 and a molecular weight of 438.49 g/mol. Its IUPAC name is 2-[(E)-[(1R,2S)-1-hydroxy-2-methyl-1-[4-(trifluoromethyl)phenyl]pentan-3-ylidene]amino]-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one.

Molecular Properties

Compound Name2-[(E)-[(1R,2S)-1-hydroxy-2-methyl-1-[4-(trifluoromethyl)phenyl]pentan-3-ylidene]amino]-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one
PubChem CID177440184
Molecular FormulaC23H29F3N2O3
Molecular Weight438.49 g/mol
Exact Mass438.21
IUPAC Name2-[(E)-[(1R,2S)-1-hydroxy-2-methyl-1-[4-(trifluoromethyl)phenyl]pentan-3-ylidene]amino]-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one
SMILESCC/C(=N\N1C(=O)OC2CC3CCC21C3(C)C)[C@H](C)[C@@H](O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H29F3N2O3/c1-5-17(13(2)19(29)14-6-8-15(9-7-14)23(24,25)26)27-28-20(30)31-18-12-16-10-11-22(18,28)21(16,3)4/h6-9,13,16,18-19,29H,5,10-12H2,1-4H3/b27-17+/t13-,16?,18?,19+,22?/m0/s1
InChIKeyIZRNRRCXJDLDTD-NEKWSNFZSA-N
XLogP5.54
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.49
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[(1R,2S)-1-hydroxy-2-methyl-1-[4-(trifluoromethyl)phenyl]pentan-3-ylidene]amino]-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one?
The IUPAC name of 2-[(E)-[(1R,2S)-1-hydroxy-2-methyl-1-[4-(trifluoromethyl)phenyl]pentan-3-ylidene]amino]-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one (CID 177440184) is 2-[(E)-[(1R,2S)-1-hydroxy-2-methyl-1-[4-(trifluoromethyl)phenyl]pentan-3-ylidene]amino]-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one.
What is the SMILES notation for 2-[(E)-[(1R,2S)-1-hydroxy-2-methyl-1-[4-(trifluoromethyl)phenyl]pentan-3-ylidene]amino]-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one?
The canonical SMILES for 2-[(E)-[(1R,2S)-1-hydroxy-2-methyl-1-[4-(trifluoromethyl)phenyl]pentan-3-ylidene]amino]-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one is CC/C(=N\N1C(=O)OC2CC3CCC21C3(C)C)[C@H](C)[C@@H](O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[(E)-[(1R,2S)-1-hydroxy-2-methyl-1-[4-(trifluoromethyl)phenyl]pentan-3-ylidene]amino]-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one?
The InChIKey is IZRNRRCXJDLDTD-NEKWSNFZSA-N. The full InChI is InChI=1S/C23H29F3N2O3/c1-5-17(13(2)19(29)14-6-8-15(9-7-14)23(24,25)26)27-28-20(30)31-18-12-16-10-11-22(18,28)21(16,3)4/h6-9,13,16,18-19,29H,5,10-12H2,1-4H3/b27-17+/t13-,16?,18?,19+,22?/m0/s1.
What are the key properties of 2-[(E)-[(1R,2S)-1-hydroxy-2-methyl-1-[4-(trifluoromethyl)phenyl]pentan-3-ylidene]amino]-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one?
2-[(E)-[(1R,2S)-1-hydroxy-2-methyl-1-[4-(trifluoromethyl)phenyl]pentan-3-ylidene]amino]-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one has a molecular weight of 438.49 g/mol, XLogP of 5.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[(1R,2S)-1-hydroxy-2-methyl-1-[4-(trifluoromethyl)phenyl]pentan-3-ylidene]amino]-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one is sourced from PubChem (CID 177440184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).