(2R)-1-[(1R,9R,13R)-13-butyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropan-1-one

C26H30F3NO2 — CID 10095045

IUPAC(2R)-1-[(1R,9R,13R)-13-butyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropan-1-one
SMILESCCCC[C@H]1[C@H]2Cc3ccccc3[C@@H]1CCN2C(=O)[C@](OC)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C26H30F3NO2/c1-3-4-13-22-21-15-16-30(23(22)17-18-10-8-9-14-20(18)21)24(31)25(32-2,26(27,28)29)19-11-6-5-7-12-19/h5-12,14,21-23H,3-4,13,15-17H2,1-2H3/t21-,22+,23+,25+/m0/s1
InChIKeyMFQMEPNVBGJMJI-XJTUCQONSA-N
MW445.53 g/mol
LogP5.84
Rot. Bonds6

About (2R)-1-[(1R,9R,13R)-13-butyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropan-1-one

(2R)-1-[(1R,9R,13R)-13-butyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropan-1-one (PubChem CID 10095045) has the molecular formula C26H30F3NO2 and a molecular weight of 445.53 g/mol. Its IUPAC name is (2R)-1-[(1R,9R,13R)-13-butyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropan-1-one.

Molecular Properties

Compound Name(2R)-1-[(1R,9R,13R)-13-butyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropan-1-one
PubChem CID10095045
Molecular FormulaC26H30F3NO2
Molecular Weight445.53 g/mol
Exact Mass445.22
IUPAC Name(2R)-1-[(1R,9R,13R)-13-butyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropan-1-one
SMILESCCCC[C@H]1[C@H]2Cc3ccccc3[C@@H]1CCN2C(=O)[C@](OC)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C26H30F3NO2/c1-3-4-13-22-21-15-16-30(23(22)17-18-10-8-9-14-20(18)21)24(31)25(32-2,26(27,28)29)19-11-6-5-7-12-19/h5-12,14,21-23H,3-4,13,15-17H2,1-2H3/t21-,22+,23+,25+/m0/s1
InChIKeyMFQMEPNVBGJMJI-XJTUCQONSA-N
XLogP5.84
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.53
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (2R)-1-[(1R,9R,13R)-13-butyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropan-1-one with MolForge

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Launch Full Analysis

Related Compounds

(2R)-1-[(1S,9S,13S)-13-ethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropan-1-one
CID 51005198
1-[(4aS,9aR)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-2,2,2-trifluoroethanone
CID 87305683
1-[(4aR,9aS)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-2,2,2-trifluoroethanone
CID 87305684
(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropan-1-one
CID 10806236
(2S)-3,3,3-trifluoro-2-methoxy-2-phenyl-N-[(2S)-13-[(2S)-1-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]pyrrolidin-2-yl]tridecan-2-yl]propanamide
CID 15341482
(2S)-3,3,3-trifluoro-2-methoxy-2-phenyl-N-[(2R)-13-[(2S)-1-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]pyrrolidin-2-yl]tridecan-2-yl]propanamide
CID 15341483
ethyl (2S,4R,5R)-4-benzyl-5-butyl-1-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)pyrrolidine-2-carboxylate
CID 10436205
(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide
CID 67717201
(5S,8R)-5,8-bis[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]dodec-6-ynoic acid
CID 24800546
(2R)-3,3,3-trifluoro-2-methoxy-1-(3-methyl-2-azaspiro[4.5]decan-2-yl)-2-phenylpropan-1-one
CID 11508944
ethyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 156904560
methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropaneperoxoate
CID 87992378

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(1R,9R,13R)-13-butyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropan-1-one?
The IUPAC name of (2R)-1-[(1R,9R,13R)-13-butyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropan-1-one (CID 10095045) is (2R)-1-[(1R,9R,13R)-13-butyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropan-1-one.
What is the SMILES notation for (2R)-1-[(1R,9R,13R)-13-butyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropan-1-one?
The canonical SMILES for (2R)-1-[(1R,9R,13R)-13-butyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropan-1-one is CCCC[C@H]1[C@H]2Cc3ccccc3[C@@H]1CCN2C(=O)[C@](OC)(c1ccccc1)C(F)(F)F.
What is the InChIKey of (2R)-1-[(1R,9R,13R)-13-butyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropan-1-one?
The InChIKey is MFQMEPNVBGJMJI-XJTUCQONSA-N. The full InChI is InChI=1S/C26H30F3NO2/c1-3-4-13-22-21-15-16-30(23(22)17-18-10-8-9-14-20(18)21)24(31)25(32-2,26(27,28)29)19-11-6-5-7-12-19/h5-12,14,21-23H,3-4,13,15-17H2,1-2H3/t21-,22+,23+,25+/m0/s1.
What are the key properties of (2R)-1-[(1R,9R,13R)-13-butyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropan-1-one?
(2R)-1-[(1R,9R,13R)-13-butyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropan-1-one has a molecular weight of 445.53 g/mol, XLogP of 5.84, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(1R,9R,13R)-13-butyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropan-1-one is sourced from PubChem (CID 10095045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).