(Z)-6-[(1R,2S,3S,4S)-3-[[(2,4-dimethylphenyl)methylamino]methyl]-2-bicyclo[2.2.2]oct-5-enyl]hex-5-enoic acid;(Z)-6-[(1R,2S,3S,4S)-3-[[[4-methyl-2-(trifluoromethyl)phenyl]methylamino]methyl]-2-bicyclo[2.2.2]oct-5-enyl]hex-5-enoic acid

C48H63F3N2O4 — CID 91305860

IUPAC(Z)-6-[(1R,2S,3S,4S)-3-[[(2,4-dimethylphenyl)methylamino]methyl]-2-bicyclo[2.2.2]oct-5-enyl]hex-5-enoic acid;(Z)-6-[(1R,2S,3S,4S)-3-[[[4-methyl-2-(trifluoromethyl)phenyl]methylamino]methyl]-2-bicyclo[2.2.2]oct-5-enyl]hex-5-enoic acid
SMILESCc1ccc(CNC[C@@H]2[C@@H](/C=C\CCCC(=O)O)[C@H]3C=C[C@@H]2CC3)c(C(F)(F)F)c1.Cc1ccc(CNC[C@@H]2[C@@H](/C=C\CCCC(=O)O)[C@H]3C=C[C@@H]2CC3)c(C)c1
InChIInChI=1S/C24H30F3NO2.C24H33NO2/c1-16-7-8-19(22(13-16)24(25,26)27)14-28-15-21-18-11-9-17(10-12-18)20(21)5-3-2-4-6-23(29)30;1-17-8-9-21(18(2)14-17)15-25-16-23-20-12-10-19(11-13-20)22(23)6-4-3-5-7-24(26)27/h3,5,7-9,11,13,17-18,20-21,28H,2,4,6,10,12,14-15H2,1H3,(H,29,30);4,6,8-10,12,14,19-20,22-23,25H,3,5,7,11,13,15-16H2,1-2H3,(H,26,27)/b5-3-;6-4-/t17-,18+,20-,21-;19-,20+,22-,23-/m00/s1
InChIKeyWFGFNMPDGZRPRM-OMWKJACGSA-N
MW789.04 g/mol
LogP10.78
Rot. Bonds18

About (Z)-6-[(1R,2S,3S,4S)-3-[[(2,4-dimethylphenyl)methylamino]methyl]-2-bicyclo[2.2.2]oct-5-enyl]hex-5-enoic acid;(Z)-6-[(1R,2S,3S,4S)-3-[[[4-methyl-2-(trifluoromethyl)phenyl]methylamino]methyl]-2-bicyclo[2.2.2]oct-5-enyl]hex-5-enoic acid

(Z)-6-[(1R,2S,3S,4S)-3-[[(2,4-dimethylphenyl)methylamino]methyl]-2-bicyclo[2.2.2]oct-5-enyl]hex-5-enoic acid;(Z)-6-[(1R,2S,3S,4S)-3-[[[4-methyl-2-(trifluoromethyl)phenyl]methylamino]methyl]-2-bicyclo[2.2.2]oct-5-enyl]hex-5-enoic acid (PubChem CID 91305860) has the molecular formula C48H63F3N2O4 and a molecular weight of 789.04 g/mol. Its IUPAC name is (Z)-6-[(1R,2S,3S,4S)-3-[[(2,4-dimethylphenyl)methylamino]methyl]-2-bicyclo[2.2.2]oct-5-enyl]hex-5-enoic acid;(Z)-6-[(1R,2S,3S,4S)-3-[[[4-methyl-2-(trifluoromethyl)phenyl]methylamino]methyl]-2-bicyclo[2.2.2]oct-5-enyl]hex-5-enoic acid.

Molecular Properties

Compound Name(Z)-6-[(1R,2S,3S,4S)-3-[[(2,4-dimethylphenyl)methylamino]methyl]-2-bicyclo[2.2.2]oct-5-enyl]hex-5-enoic acid;(Z)-6-[(1R,2S,3S,4S)-3-[[[4-methyl-2-(trifluoromethyl)phenyl]methylamino]methyl]-2-bicyclo[2.2.2]oct-5-enyl]hex-5-enoic acid
PubChem CID91305860
Molecular FormulaC48H63F3N2O4
Molecular Weight789.04 g/mol
Exact Mass788.47
IUPAC Name(Z)-6-[(1R,2S,3S,4S)-3-[[(2,4-dimethylphenyl)methylamino]methyl]-2-bicyclo[2.2.2]oct-5-enyl]hex-5-enoic acid;(Z)-6-[(1R,2S,3S,4S)-3-[[[4-methyl-2-(trifluoromethyl)phenyl]methylamino]methyl]-2-bicyclo[2.2.2]oct-5-enyl]hex-5-enoic acid
SMILESCc1ccc(CNC[C@@H]2[C@@H](/C=C\CCCC(=O)O)[C@H]3C=C[C@@H]2CC3)c(C(F)(F)F)c1.Cc1ccc(CNC[C@@H]2[C@@H](/C=C\CCCC(=O)O)[C@H]3C=C[C@@H]2CC3)c(C)c1
InChIInChI=1S/C24H30F3NO2.C24H33NO2/c1-16-7-8-19(22(13-16)24(25,26)27)14-28-15-21-18-11-9-17(10-12-18)20(21)5-3-2-4-6-23(29)30;1-17-8-9-21(18(2)14-17)15-25-16-23-20-12-10-19(11-13-20)22(23)6-4-3-5-7-24(26)27/h3,5,7-9,11,13,17-18,20-21,28H,2,4,6,10,12,14-15H2,1H3,(H,29,30);4,6,8-10,12,14,19-20,22-23,25H,3,5,7,11,13,15-16H2,1-2H3,(H,26,27)/b5-3-;6-4-/t17-,18+,20-,21-;19-,20+,22-,23-/m00/s1
InChIKeyWFGFNMPDGZRPRM-OMWKJACGSA-N
XLogP10.78
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.04
LogP ≤ 510.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (Z)-6-[(1R,2S,3S,4S)-3-[[(2,4-dimethylphenyl)methylamino]methyl]-2-bicyclo[2.2.2]oct-5-enyl]hex-5-enoic acid;(Z)-6-[(1R,2S,3S,4S)-3-[[[4-methyl-2-(trifluoromethyl)phenyl]methylamino]methyl]-2-bicyclo[2.2.2]oct-5-enyl]hex-5-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-6-[(1R,2S,3S,4S)-3-[[(2,4-dimethylphenyl)methylamino]methyl]-2-bicyclo[2.2.2]oct-5-enyl]hex-5-enoic acid;(Z)-6-[(1R,2S,3S,4S)-3-[[[4-methyl-2-(trifluoromethyl)phenyl]methylamino]methyl]-2-bicyclo[2.2.2]oct-5-enyl]hex-5-enoic acid?
The IUPAC name of (Z)-6-[(1R,2S,3S,4S)-3-[[(2,4-dimethylphenyl)methylamino]methyl]-2-bicyclo[2.2.2]oct-5-enyl]hex-5-enoic acid;(Z)-6-[(1R,2S,3S,4S)-3-[[[4-methyl-2-(trifluoromethyl)phenyl]methylamino]methyl]-2-bicyclo[2.2.2]oct-5-enyl]hex-5-enoic acid (CID 91305860) is (Z)-6-[(1R,2S,3S,4S)-3-[[(2,4-dimethylphenyl)methylamino]methyl]-2-bicyclo[2.2.2]oct-5-enyl]hex-5-enoic acid;(Z)-6-[(1R,2S,3S,4S)-3-[[[4-methyl-2-(trifluoromethyl)phenyl]methylamino]methyl]-2-bicyclo[2.2.2]oct-5-enyl]hex-5-enoic acid.
What is the SMILES notation for (Z)-6-[(1R,2S,3S,4S)-3-[[(2,4-dimethylphenyl)methylamino]methyl]-2-bicyclo[2.2.2]oct-5-enyl]hex-5-enoic acid;(Z)-6-[(1R,2S,3S,4S)-3-[[[4-methyl-2-(trifluoromethyl)phenyl]methylamino]methyl]-2-bicyclo[2.2.2]oct-5-enyl]hex-5-enoic acid?
The canonical SMILES for (Z)-6-[(1R,2S,3S,4S)-3-[[(2,4-dimethylphenyl)methylamino]methyl]-2-bicyclo[2.2.2]oct-5-enyl]hex-5-enoic acid;(Z)-6-[(1R,2S,3S,4S)-3-[[[4-methyl-2-(trifluoromethyl)phenyl]methylamino]methyl]-2-bicyclo[2.2.2]oct-5-enyl]hex-5-enoic acid is Cc1ccc(CNC[C@@H]2[C@@H](/C=C\CCCC(=O)O)[C@H]3C=C[C@@H]2CC3)c(C(F)(F)F)c1.Cc1ccc(CNC[C@@H]2[C@@H](/C=C\CCCC(=O)O)[C@H]3C=C[C@@H]2CC3)c(C)c1.
What is the InChIKey of (Z)-6-[(1R,2S,3S,4S)-3-[[(2,4-dimethylphenyl)methylamino]methyl]-2-bicyclo[2.2.2]oct-5-enyl]hex-5-enoic acid;(Z)-6-[(1R,2S,3S,4S)-3-[[[4-methyl-2-(trifluoromethyl)phenyl]methylamino]methyl]-2-bicyclo[2.2.2]oct-5-enyl]hex-5-enoic acid?
The InChIKey is WFGFNMPDGZRPRM-OMWKJACGSA-N. The full InChI is InChI=1S/C24H30F3NO2.C24H33NO2/c1-16-7-8-19(22(13-16)24(25,26)27)14-28-15-21-18-11-9-17(10-12-18)20(21)5-3-2-4-6-23(29)30;1-17-8-9-21(18(2)14-17)15-25-16-23-20-12-10-19(11-13-20)22(23)6-4-3-5-7-24(26)27/h3,5,7-9,11,13,17-18,20-21,28H,2,4,6,10,12,14-15H2,1H3,(H,29,30);4,6,8-10,12,14,19-20,22-23,25H,3,5,7,11,13,15-16H2,1-2H3,(H,26,27)/b5-3-;6-4-/t17-,18+,20-,21-;19-,20+,22-,23-/m00/s1.
What are the key properties of (Z)-6-[(1R,2S,3S,4S)-3-[[(2,4-dimethylphenyl)methylamino]methyl]-2-bicyclo[2.2.2]oct-5-enyl]hex-5-enoic acid;(Z)-6-[(1R,2S,3S,4S)-3-[[[4-methyl-2-(trifluoromethyl)phenyl]methylamino]methyl]-2-bicyclo[2.2.2]oct-5-enyl]hex-5-enoic acid?
(Z)-6-[(1R,2S,3S,4S)-3-[[(2,4-dimethylphenyl)methylamino]methyl]-2-bicyclo[2.2.2]oct-5-enyl]hex-5-enoic acid;(Z)-6-[(1R,2S,3S,4S)-3-[[[4-methyl-2-(trifluoromethyl)phenyl]methylamino]methyl]-2-bicyclo[2.2.2]oct-5-enyl]hex-5-enoic acid has a molecular weight of 789.04 g/mol, XLogP of 10.78, 18 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-6-[(1R,2S,3S,4S)-3-[[(2,4-dimethylphenyl)methylamino]methyl]-2-bicyclo[2.2.2]oct-5-enyl]hex-5-enoic acid;(Z)-6-[(1R,2S,3S,4S)-3-[[[4-methyl-2-(trifluoromethyl)phenyl]methylamino]methyl]-2-bicyclo[2.2.2]oct-5-enyl]hex-5-enoic acid is sourced from PubChem (CID 91305860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).