(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

C24H26F3NO2 — CID 51005198

IUPAC(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
SMILESCC[C@H]1[C@@H]2CCN(C(=O)[C@](OC)(c3ccccc3)C(F)(F)F)[C@H]1Cc1ccccc12
InChIInChI=1S/C24H26F3NO2/c1-3-18-20-13-14-28(21(18)15-16-9-7-8-12-19(16)20)22(29)23(30-2,24(25,26)27)17-10-5-4-6-11-17/h4-12,18,20-21H,3,13-15H2,1-2H3/t18-,20-,21-,23+/m0/s1
InChIKeyDZKQGUQNLAELQF-XHRGMSINSA-N
MW417.47 g/mol
LogP5.06
Rot. Bonds4

About (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

(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 (PubChem CID 51005198) has the molecular formula C24H26F3NO2 and a molecular weight of 417.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID51005198
Molecular FormulaC24H26F3NO2
Molecular Weight417.47 g/mol
Exact Mass417.19
IUPAC Name(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
SMILESCC[C@H]1[C@@H]2CCN(C(=O)[C@](OC)(c3ccccc3)C(F)(F)F)[C@H]1Cc1ccccc12
InChIInChI=1S/C24H26F3NO2/c1-3-18-20-13-14-28(21(18)15-16-9-7-8-12-19(16)20)22(29)23(30-2,24(25,26)27)17-10-5-4-6-11-17/h4-12,18,20-21H,3,13-15H2,1-2H3/t18-,20-,21-,23+/m0/s1
InChIKeyDZKQGUQNLAELQF-XHRGMSINSA-N
XLogP5.06
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.47
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(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
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
1-[(4aS,9aR)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-2,2,2-trifluoroethanone
CID 87305683
potassium (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 102071595
(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide
CID 67717201
ethyl 2-[(2S,6S)-6-methyl-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]piperidin-2-yl]acetate
CID 11795312
(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
[(1S)-2-methylidenecyclopropyl]methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 10447502
(2S)-3,3,3-trifluoro-N-[(1R,2S)-6-fluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-methoxy-2-phenylpropanamide
CID 71283499

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@H]1[C@@H]2CCN(C(=O)[C@](OC)(c3ccccc3)C(F)(F)F)[C@H]1Cc1ccccc12.
What is the InChIKey of (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?
The InChIKey is DZKQGUQNLAELQF-XHRGMSINSA-N. The full InChI is InChI=1S/C24H26F3NO2/c1-3-18-20-13-14-28(21(18)15-16-9-7-8-12-19(16)20)22(29)23(30-2,24(25,26)27)17-10-5-4-6-11-17/h4-12,18,20-21H,3,13-15H2,1-2H3/t18-,20-,21-,23+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 417.47 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 51005198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).