(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

C66H95ClF3N3O6 — CID 90990926

IUPAC(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
SMILESCc1cc(C)c(CNC[C@H]2CCCC[C@@H]2/C=C\CCCC(=O)O)c(C)c1.Cc1ccc(CNC[C@H]2CCCC[C@@H]2/C=C\CCCC(=O)O)c(C(F)(F)F)c1.Cc1ccc(CNC[C@H]2CCCC[C@@H]2/C=C\CCCC(=O)O)c(Cl)c1
InChIInChI=1S/C23H35NO2.C22H30F3NO2.C21H30ClNO2/c1-17-13-18(2)22(19(3)14-17)16-24-15-21-11-8-7-10-20(21)9-5-4-6-12-23(25)26;1-16-11-12-19(20(13-16)22(23,24)25)15-26-14-18-9-6-5-8-17(18)7-3-2-4-10-21(27)28;1-16-11-12-19(20(22)13-16)15-23-14-18-9-6-5-8-17(18)7-3-2-4-10-21(24)25/h5,9,13-14,20-21,24H,4,6-8,10-12,15-16H2,1-3H3,(H,25,26);3,7,11-13,17-18,26H,2,4-6,8-10,14-15H2,1H3,(H,27,28);3,7,11-13,17-18,23H,2,4-6,8-10,14-15H2,1H3,(H,24,25)/b9-5-;2*7-3-/t20-,21+;2*17-,18+/m000/s1
InChIKeyDVUMTKBGNCBQKX-DTCWDZCGSA-N
MW1118.95 g/mol
LogP16.40
Rot. Bonds27

About (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

(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 (PubChem CID 90990926) has the molecular formula C66H95ClF3N3O6 and a molecular weight of 1118.95 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID90990926
Molecular FormulaC66H95ClF3N3O6
Molecular Weight1118.95 g/mol
Exact Mass1117.69
IUPAC Name(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
SMILESCc1cc(C)c(CNC[C@H]2CCCC[C@@H]2/C=C\CCCC(=O)O)c(C)c1.Cc1ccc(CNC[C@H]2CCCC[C@@H]2/C=C\CCCC(=O)O)c(C(F)(F)F)c1.Cc1ccc(CNC[C@H]2CCCC[C@@H]2/C=C\CCCC(=O)O)c(Cl)c1
InChIInChI=1S/C23H35NO2.C22H30F3NO2.C21H30ClNO2/c1-17-13-18(2)22(19(3)14-17)16-24-15-21-11-8-7-10-20(21)9-5-4-6-12-23(25)26;1-16-11-12-19(20(13-16)22(23,24)25)15-26-14-18-9-6-5-8-17(18)7-3-2-4-10-21(27)28;1-16-11-12-19(20(22)13-16)15-23-14-18-9-6-5-8-17(18)7-3-2-4-10-21(24)25/h5,9,13-14,20-21,24H,4,6-8,10-12,15-16H2,1-3H3,(H,25,26);3,7,11-13,17-18,26H,2,4-6,8-10,14-15H2,1H3,(H,27,28);3,7,11-13,17-18,23H,2,4-6,8-10,14-15H2,1H3,(H,24,25)/b9-5-;2*7-3-/t20-,21+;2*17-,18+/m000/s1
InChIKeyDVUMTKBGNCBQKX-DTCWDZCGSA-N
XLogP16.40
TPSA147.99 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001118.95
LogP ≤ 516.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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)-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 with MolForge

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Related Compounds

(Z)-6-[(2R,3S)-3-[[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]methyl]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid
CID 59956804
(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-[(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
(Z)-6-[(1S,2S,3S,4R)-3-[[(2,4-dimethylphenyl)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
CID 91501583
(Z)-6-[(1R,2R,3S,4S)-3-[[(2-chloro-4-methylphenyl)methylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid;(Z)-6-[(1R,2R,3S,4S)-3-[[[4-methyl-2-(trifluoromethyl)phenyl]methylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid;(Z)-6-[(1R,2R,3S,4S)-3-[[(2,4,6-trimethylphenyl)methylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid
CID 91581622
3-[5-[3-[1-[[(1R)-1-(3-chlorophenyl)ethyl]amino]ethyl]naphthalen-1-yl]-2-(trifluoromethyl)phenyl]propanoic acid
CID 117936240
3-[5-[3-[1-[[(1R)-1-(3-chlorophenyl)ethyl]amino]ethyl]naphthalen-1-yl]-2-(trifluoromethyl)phenyl]propanoic acid;hydrochloride
CID 122422041
Lys N-hexyl-10-Aminomethyl-9-chloroanthracene trifluoroacetate
CID 131744330
Lys N-octyl-10-Aminomethyl-9-chloroanthracene trifluoroacetate
CID 131744331
[4-[[(4-Chlorophenyl)methyl-[(4-phenylphenyl)methyl]amino]methyl]cyclohexyl]methanamine;2,2-difluoropropanoic acid
CID 142934310
3-[5-Chloro-2-(ethylaminomethyl)-3-phenyl-6-(trifluoromethyl)phenyl]propanoic acid
CID 174608001
(Z)-6-[(2R,3S)-3-[[(4-chloro-2-methylphenyl)methylamino]methyl]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid
CID 59956753

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(C)c(CNC[C@H]2CCCC[C@@H]2/C=C\CCCC(=O)O)c(C)c1.Cc1ccc(CNC[C@H]2CCCC[C@@H]2/C=C\CCCC(=O)O)c(C(F)(F)F)c1.Cc1ccc(CNC[C@H]2CCCC[C@@H]2/C=C\CCCC(=O)O)c(Cl)c1.
What is the InChIKey of (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?
The InChIKey is DVUMTKBGNCBQKX-DTCWDZCGSA-N. The full InChI is InChI=1S/C23H35NO2.C22H30F3NO2.C21H30ClNO2/c1-17-13-18(2)22(19(3)14-17)16-24-15-21-11-8-7-10-20(21)9-5-4-6-12-23(25)26;1-16-11-12-19(20(13-16)22(23,24)25)15-26-14-18-9-6-5-8-17(18)7-3-2-4-10-21(27)28;1-16-11-12-19(20(22)13-16)15-23-14-18-9-6-5-8-17(18)7-3-2-4-10-21(24)25/h5,9,13-14,20-21,24H,4,6-8,10-12,15-16H2,1-3H3,(H,25,26);3,7,11-13,17-18,26H,2,4-6,8-10,14-15H2,1H3,(H,27,28);3,7,11-13,17-18,23H,2,4-6,8-10,14-15H2,1H3,(H,24,25)/b9-5-;2*7-3-/t20-,21+;2*17-,18+/m000/s1.
What are the key properties of (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?
(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 has a molecular weight of 1118.95 g/mol, XLogP of 16.40, 27 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 90990926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).