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

C23H29ClF3NO2 — CID 59956804

IUPAC(Z)-6-[(2R,3S)-3-[[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]methyl]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid
SMILESO=C(O)CCC/C=C\[C@H]1C2CCC(CC2)[C@@H]1CNCc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C23H29ClF3NO2/c24-18-11-10-17(21(12-18)23(25,26)27)13-28-14-20-16-8-6-15(7-9-16)19(20)4-2-1-3-5-22(29)30/h2,4,10-12,15-16,19-20,28H,1,3,5-9,13-14H2,(H,29,30)/b4-2-/t15?,16?,19-,20-/m0/s1
InChIKeyDPEHCFPWKGHURG-KJLKMCLGSA-N
MW443.94 g/mol
LogP6.31
Rot. Bonds9

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

(Z)-6-[(2R,3S)-3-[[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]methyl]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid (PubChem CID 59956804) has the molecular formula C23H29ClF3NO2 and a molecular weight of 443.94 g/mol. Its IUPAC name is (Z)-6-[(2R,3S)-3-[[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]methyl]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid.

Molecular Properties

Compound Name(Z)-6-[(2R,3S)-3-[[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]methyl]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid
PubChem CID59956804
Molecular FormulaC23H29ClF3NO2
Molecular Weight443.94 g/mol
Exact Mass443.18
IUPAC Name(Z)-6-[(2R,3S)-3-[[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]methyl]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid
SMILESO=C(O)CCC/C=C\[C@H]1C2CCC(CC2)[C@@H]1CNCc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C23H29ClF3NO2/c24-18-11-10-17(21(12-18)23(25,26)27)13-28-14-20-16-8-6-15(7-9-16)19(20)4-2-1-3-5-22(29)30/h2,4,10-12,15-16,19-20,28H,1,3,5-9,13-14H2,(H,29,30)/b4-2-/t15?,16?,19-,20-/m0/s1
InChIKeyDPEHCFPWKGHURG-KJLKMCLGSA-N
XLogP6.31
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.94
LogP ≤ 56.31
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-[(2R,3S)-3-[[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]methyl]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

3-[[3-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]-2,6-dimethylphenyl]methylamino]propanoic acid
CID 58374465
3-[[5-[(2S)-2-(4-chloro-3,5-dimethylphenyl)-3,3,3-trifluoropropyl]-2-methylphenyl]methylamino]propanoic acid
CID 58374481
(Z)-6-[(2R,3S)-3-[[(4-chloro-2-fluorophenyl)methylamino]methyl]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid
CID 59956768
(Z)-6-[(1R,2S)-2-[[(4-chloro-2-fluorophenyl)methylamino]methyl]cyclohexyl]hex-5-enoic acid
CID 59956794
(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 59956800
(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
(Z)-6-[(1R,2S,3S,4S)-3-[[(4-chloro-2-fluorophenyl)methylamino]methyl]-2-bicyclo[2.2.2]oct-5-enyl]hex-5-enoic acid
CID 59956842
(Z)-6-[(1R,6S)-6-[[(4-chloro-2-fluorophenyl)methylamino]methyl]cyclohex-3-en-1-yl]hex-5-enoic acid
CID 59956866
(5-Chloro-2'-ethylaminomethyl-4'-trifluoromethyl-biphenyl-3-yl)-acetic acid
CID 66608277
(Z)-6-[(1R,2S)-2-[[(2-chloro-4-methylphenyl)methylamino]methyl]cyclohexyl]hex-5-enoic acid;(Z)-6-[(1R,2S)-2-[[[4-methyl-2-(trifluoromethyl)phenyl]methylamino]methyl]cyclohexyl]hex-5-enoic acid;(Z)-6-[(1R,2S)-2-[[(2,4,6-trimethylphenyl)methylamino]methyl]cyclohexyl]hex-5-enoic acid
CID 90990926
(Z)-6-[(1R,6S)-6-[[(2-chloro-4-methylphenyl)methylamino]methyl]cyclohex-3-en-1-yl]hex-5-enoic acid;(Z)-6-[(1R,6S)-6-[[[4-methyl-2-(trifluoromethyl)phenyl]methylamino]methyl]cyclohex-3-en-1-yl]hex-5-enoic acid;(Z)-6-[(1R,6S)-6-[[(2,4,6-trimethylphenyl)methylamino]methyl]cyclohex-3-en-1-yl]hex-5-enoic acid
CID 91233129
(Z)-6-[(1S,2S,3S,4R)-3-[[(4-chloro-2-fluorophenyl)methylamino]methyl]-2-bicyclo[2.2.2]oct-5-enyl]hex-5-enoic acid
CID 91290952

Frequently Asked Questions

What is the IUPAC name of (Z)-6-[(2R,3S)-3-[[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]methyl]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid?
The IUPAC name of (Z)-6-[(2R,3S)-3-[[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]methyl]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid (CID 59956804) is (Z)-6-[(2R,3S)-3-[[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]methyl]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid.
What is the SMILES notation for (Z)-6-[(2R,3S)-3-[[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]methyl]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid?
The canonical SMILES for (Z)-6-[(2R,3S)-3-[[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]methyl]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid is O=C(O)CCC/C=C\[C@H]1C2CCC(CC2)[C@@H]1CNCc1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of (Z)-6-[(2R,3S)-3-[[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]methyl]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid?
The InChIKey is DPEHCFPWKGHURG-KJLKMCLGSA-N. The full InChI is InChI=1S/C23H29ClF3NO2/c24-18-11-10-17(21(12-18)23(25,26)27)13-28-14-20-16-8-6-15(7-9-16)19(20)4-2-1-3-5-22(29)30/h2,4,10-12,15-16,19-20,28H,1,3,5-9,13-14H2,(H,29,30)/b4-2-/t15?,16?,19-,20-/m0/s1.
What are the key properties of (Z)-6-[(2R,3S)-3-[[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]methyl]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid?
(Z)-6-[(2R,3S)-3-[[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]methyl]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid has a molecular weight of 443.94 g/mol, XLogP of 6.31, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-6-[(2R,3S)-3-[[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]methyl]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid is sourced from PubChem (CID 59956804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).