About 3-[[2-chloro-4-[N-[2-[4-cyclohexyl-3-(trifluoromethyl)phenyl]ethyl]-C-methylcarbonimidoyl]phenyl]methylamino]propanoic acid
3-[[2-chloro-4-[N-[2-[4-cyclohexyl-3-(trifluoromethyl)phenyl]ethyl]-C-methylcarbonimidoyl]phenyl]methylamino]propanoic acid (PubChem CID 126659420) has the molecular formula C27H32ClF3N2O2
and a molecular weight of 509.01 g/mol. Its IUPAC name is 3-[[2-chloro-4-[N-[2-[4-cyclohexyl-3-(trifluoromethyl)phenyl]ethyl]-C-methylcarbonimidoyl]phenyl]methylamino]propanoic acid.
Molecular Properties
| Compound Name | 3-[[2-chloro-4-[N-[2-[4-cyclohexyl-3-(trifluoromethyl)phenyl]ethyl]-C-methylcarbonimidoyl]phenyl]methylamino]propanoic acid |
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| PubChem CID | 126659420 |
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| Molecular Formula | C27H32ClF3N2O2 |
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| Molecular Weight | 509.01 g/mol |
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| Exact Mass | 508.21 |
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| IUPAC Name | 3-[[2-chloro-4-[N-[2-[4-cyclohexyl-3-(trifluoromethyl)phenyl]ethyl]-C-methylcarbonimidoyl]phenyl]methylamino]propanoic acid |
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| SMILES | C/C(=N\CCc1ccc(C2CCCCC2)c(C(F)(F)F)c1)c1ccc(CNCCC(=O)O)c(Cl)c1 |
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| InChI | InChI=1S/C27H32ClF3N2O2/c1-18(21-8-9-22(25(28)16-21)17-32-13-12-26(34)35)33-14-11-19-7-10-23(20-5-3-2-4-6-20)24(15-19)27(29,30)31/h7-10,15-16,20,32H,2-6,11-14,17H2,1H3,(H,34,35)/b33-18+ |
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| InChIKey | AGWGKJIYSSROOE-DPNNOFEESA-N |
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| XLogP | 7.02 |
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| TPSA | 61.69 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 509.01 |
| LogP ≤ 5 | 7.02 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[[2-chloro-4-[N-[2-[4-cyclohexyl-3-(trifluoromethyl)phenyl]ethyl]-C-methylcarbonimidoyl]phenyl]methylamino]propanoic acid?
The IUPAC name of 3-[[2-chloro-4-[N-[2-[4-cyclohexyl-3-(trifluoromethyl)phenyl]ethyl]-C-methylcarbonimidoyl]phenyl]methylamino]propanoic acid (CID 126659420) is 3-[[2-chloro-4-[N-[2-[4-cyclohexyl-3-(trifluoromethyl)phenyl]ethyl]-C-methylcarbonimidoyl]phenyl]methylamino]propanoic acid.
What is the SMILES notation for 3-[[2-chloro-4-[N-[2-[4-cyclohexyl-3-(trifluoromethyl)phenyl]ethyl]-C-methylcarbonimidoyl]phenyl]methylamino]propanoic acid?
The canonical SMILES for 3-[[2-chloro-4-[N-[2-[4-cyclohexyl-3-(trifluoromethyl)phenyl]ethyl]-C-methylcarbonimidoyl]phenyl]methylamino]propanoic acid is C/C(=N\CCc1ccc(C2CCCCC2)c(C(F)(F)F)c1)c1ccc(CNCCC(=O)O)c(Cl)c1.
What is the InChIKey of 3-[[2-chloro-4-[N-[2-[4-cyclohexyl-3-(trifluoromethyl)phenyl]ethyl]-C-methylcarbonimidoyl]phenyl]methylamino]propanoic acid?
The InChIKey is AGWGKJIYSSROOE-DPNNOFEESA-N. The full InChI is InChI=1S/C27H32ClF3N2O2/c1-18(21-8-9-22(25(28)16-21)17-32-13-12-26(34)35)33-14-11-19-7-10-23(20-5-3-2-4-6-20)24(15-19)27(29,30)31/h7-10,15-16,20,32H,2-6,11-14,17H2,1H3,(H,34,35)/b33-18+.
What are the key properties of 3-[[2-chloro-4-[N-[2-[4-cyclohexyl-3-(trifluoromethyl)phenyl]ethyl]-C-methylcarbonimidoyl]phenyl]methylamino]propanoic acid?
3-[[2-chloro-4-[N-[2-[4-cyclohexyl-3-(trifluoromethyl)phenyl]ethyl]-C-methylcarbonimidoyl]phenyl]methylamino]propanoic acid has a molecular weight of 509.01 g/mol, XLogP of 7.02, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-chloro-4-[N-[2-[4-cyclohexyl-3-(trifluoromethyl)phenyl]ethyl]-C-methylcarbonimidoyl]phenyl]methylamino]propanoic acid is sourced from PubChem (CID 126659420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).