(1S,4R,7R,9S)-7,9-bis(4-methoxyphenyl)-8-azatricyclo[6.3.1.04,12]dodecane;2,2,2-trifluoroacetic acid

C27H32F3NO4 — CID 24775675

IUPAC(1S,4R,7R,9S)-7,9-bis(4-methoxyphenyl)-8-azatricyclo[6.3.1.04,12]dodecane;2,2,2-trifluoroacetic acid
SMILESCOc1ccc([C@H]2CC[C@H]3CC[C@H]4CC[C@@H](c5ccc(OC)cc5)N2C34)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H31NO2.C2HF3O2/c1-27-21-11-5-17(6-12-21)23-15-9-19-3-4-20-10-16-24(26(23)25(19)20)18-7-13-22(28-2)14-8-18;3-2(4,5)1(6)7/h5-8,11-14,19-20,23-25H,3-4,9-10,15-16H2,1-2H3;(H,6,7)/t19-,20+,23-,24+,25?;
InChIKeyZYEKSBFYFDECJI-IAGCCGEISA-N
MW491.55 g/mol
LogP6.40
Rot. Bonds4

About (1S,4R,7R,9S)-7,9-bis(4-methoxyphenyl)-8-azatricyclo[6.3.1.04,12]dodecane;2,2,2-trifluoroacetic acid

(1S,4R,7R,9S)-7,9-bis(4-methoxyphenyl)-8-azatricyclo[6.3.1.04,12]dodecane;2,2,2-trifluoroacetic acid (PubChem CID 24775675) has the molecular formula C27H32F3NO4 and a molecular weight of 491.55 g/mol. Its IUPAC name is (1S,4R,7R,9S)-7,9-bis(4-methoxyphenyl)-8-azatricyclo[6.3.1.04,12]dodecane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1S,4R,7R,9S)-7,9-bis(4-methoxyphenyl)-8-azatricyclo[6.3.1.04,12]dodecane;2,2,2-trifluoroacetic acid
PubChem CID24775675
Molecular FormulaC27H32F3NO4
Molecular Weight491.55 g/mol
Exact Mass491.23
IUPAC Name(1S,4R,7R,9S)-7,9-bis(4-methoxyphenyl)-8-azatricyclo[6.3.1.04,12]dodecane;2,2,2-trifluoroacetic acid
SMILESCOc1ccc([C@H]2CC[C@H]3CC[C@H]4CC[C@@H](c5ccc(OC)cc5)N2C34)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H31NO2.C2HF3O2/c1-27-21-11-5-17(6-12-21)23-15-9-19-3-4-20-10-16-24(26(23)25(19)20)18-7-13-22(28-2)14-8-18;3-2(4,5)1(6)7/h5-8,11-14,19-20,23-25H,3-4,9-10,15-16H2,1-2H3;(H,6,7)/t19-,20+,23-,24+,25?;
InChIKeyZYEKSBFYFDECJI-IAGCCGEISA-N
XLogP6.40
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.55
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,7R,9S)-7,9-bis(4-methoxyphenyl)-8-azatricyclo[6.3.1.04,12]dodecane;2,2,2-trifluoroacetic acid?
The IUPAC name of (1S,4R,7R,9S)-7,9-bis(4-methoxyphenyl)-8-azatricyclo[6.3.1.04,12]dodecane;2,2,2-trifluoroacetic acid (CID 24775675) is (1S,4R,7R,9S)-7,9-bis(4-methoxyphenyl)-8-azatricyclo[6.3.1.04,12]dodecane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1S,4R,7R,9S)-7,9-bis(4-methoxyphenyl)-8-azatricyclo[6.3.1.04,12]dodecane;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1S,4R,7R,9S)-7,9-bis(4-methoxyphenyl)-8-azatricyclo[6.3.1.04,12]dodecane;2,2,2-trifluoroacetic acid is COc1ccc([C@H]2CC[C@H]3CC[C@H]4CC[C@@H](c5ccc(OC)cc5)N2C34)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of (1S,4R,7R,9S)-7,9-bis(4-methoxyphenyl)-8-azatricyclo[6.3.1.04,12]dodecane;2,2,2-trifluoroacetic acid?
The InChIKey is ZYEKSBFYFDECJI-IAGCCGEISA-N. The full InChI is InChI=1S/C25H31NO2.C2HF3O2/c1-27-21-11-5-17(6-12-21)23-15-9-19-3-4-20-10-16-24(26(23)25(19)20)18-7-13-22(28-2)14-8-18;3-2(4,5)1(6)7/h5-8,11-14,19-20,23-25H,3-4,9-10,15-16H2,1-2H3;(H,6,7)/t19-,20+,23-,24+,25?;.
What are the key properties of (1S,4R,7R,9S)-7,9-bis(4-methoxyphenyl)-8-azatricyclo[6.3.1.04,12]dodecane;2,2,2-trifluoroacetic acid?
(1S,4R,7R,9S)-7,9-bis(4-methoxyphenyl)-8-azatricyclo[6.3.1.04,12]dodecane;2,2,2-trifluoroacetic acid has a molecular weight of 491.55 g/mol, XLogP of 6.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,7R,9S)-7,9-bis(4-methoxyphenyl)-8-azatricyclo[6.3.1.04,12]dodecane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 24775675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).