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

C24H30F3NO2 — CID 59956819

IUPAC(Z)-6-[(1S,2S,3S,4R)-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
InChIInChI=1S/C24H30F3NO2/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/h3,5,7-9,11,13,17-18,20-21,28H,2,4,6,10,12,14-15H2,1H3,(H,29,30)/b5-3-/t17-,18+,20+,21+/m1/s1
InChIKeyMGZMTDHCASXMFM-MEUZTUMSSA-N
MW421.50 g/mol
LogP5.74
Rot. Bonds9

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

(Z)-6-[(1S,2S,3S,4R)-3-[[[4-methyl-2-(trifluoromethyl)phenyl]methylamino]methyl]-2-bicyclo[2.2.2]oct-5-enyl]hex-5-enoic acid (PubChem CID 59956819) has the molecular formula C24H30F3NO2 and a molecular weight of 421.50 g/mol. Its IUPAC name is (Z)-6-[(1S,2S,3S,4R)-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-[(1S,2S,3S,4R)-3-[[[4-methyl-2-(trifluoromethyl)phenyl]methylamino]methyl]-2-bicyclo[2.2.2]oct-5-enyl]hex-5-enoic acid
PubChem CID59956819
Molecular FormulaC24H30F3NO2
Molecular Weight421.50 g/mol
Exact Mass421.22
IUPAC Name(Z)-6-[(1S,2S,3S,4R)-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
InChIInChI=1S/C24H30F3NO2/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/h3,5,7-9,11,13,17-18,20-21,28H,2,4,6,10,12,14-15H2,1H3,(H,29,30)/b5-3-/t17-,18+,20+,21+/m1/s1
InChIKeyMGZMTDHCASXMFM-MEUZTUMSSA-N
XLogP5.74
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.50
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (Z)-6-[(1S,2S,3S,4R)-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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Related Compounds

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2-[4-[1-[(4-Tert-butylcyclohexyl)amino]-4-methylpentyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 57397213
2-[1-[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]ethylamino]acetic acid
CID 147608106
2-[[3-[2-(2-Methyl-3-phenylphenyl)ethyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid
CID 149456471
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N',N'-bis[(4-propan-2-ylphenyl)methyl]butane-1,4-diamine;2,2,2-trifluoroacetic acid
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4-Methyl-2-[5-(6-methyl-piperidin-2-yl)-4'-trifluoromethyl-biphenyl-3-yl]-pentanoic acid
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Frequently Asked Questions

What is the IUPAC name of (Z)-6-[(1S,2S,3S,4R)-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-[(1S,2S,3S,4R)-3-[[[4-methyl-2-(trifluoromethyl)phenyl]methylamino]methyl]-2-bicyclo[2.2.2]oct-5-enyl]hex-5-enoic acid (CID 59956819) is (Z)-6-[(1S,2S,3S,4R)-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-[(1S,2S,3S,4R)-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-[(1S,2S,3S,4R)-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.
What is the InChIKey of (Z)-6-[(1S,2S,3S,4R)-3-[[[4-methyl-2-(trifluoromethyl)phenyl]methylamino]methyl]-2-bicyclo[2.2.2]oct-5-enyl]hex-5-enoic acid?
The InChIKey is MGZMTDHCASXMFM-MEUZTUMSSA-N. The full InChI is InChI=1S/C24H30F3NO2/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/h3,5,7-9,11,13,17-18,20-21,28H,2,4,6,10,12,14-15H2,1H3,(H,29,30)/b5-3-/t17-,18+,20+,21+/m1/s1.
What are the key properties of (Z)-6-[(1S,2S,3S,4R)-3-[[[4-methyl-2-(trifluoromethyl)phenyl]methylamino]methyl]-2-bicyclo[2.2.2]oct-5-enyl]hex-5-enoic acid?
(Z)-6-[(1S,2S,3S,4R)-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 421.50 g/mol, XLogP of 5.74, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-6-[(1S,2S,3S,4R)-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 59956819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).