(2S)-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[4-[[4-(trifluoromethoxy)anilino]carbamoyl]cyclohexanecarbonyl]amino]propanoic acid

C31H30Cl2F3N3O6 — CID 10146440

About (2S)-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[4-[[4-(trifluoromethoxy)anilino]carbamoyl]cyclohexanecarbonyl]amino]propanoic acid

(2S)-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[4-[[4-(trifluoromethoxy)anilino]carbamoyl]cyclohexanecarbonyl]amino]propanoic acid (PubChem CID 10146440) has the molecular formula C31H30Cl2F3N3O6 and a molecular weight of 668.50 g/mol. Its IUPAC name is (2S)-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[4-[[4-(trifluoromethoxy)anilino]carbamoyl]cyclohexanecarbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[4-[[4-(trifluoromethoxy)anilino]carbamoyl]cyclohexanecarbonyl]amino]propanoic acid
• PubChem CID: 10146440
• Molecular Formula: C31H30Cl2F3N3O6
• Molecular Weight: 668.50 g/mol
• Exact Mass: 667.15
• IUPAC Name: (2S)-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[4-[[4-(trifluoromethoxy)anilino]carbamoyl]cyclohexanecarbonyl]amino]propanoic acid
• SMILES: O=C(NNc1ccc(OC(F)(F)F)cc1)C1CCC(C(=O)N[C@@H](Cc2ccc(OCc3c(Cl)cccc3Cl)cc2)C(=O)O)CC1
• InChI: InChI=1S/C31H30Cl2F3N3O6/c32-25-2-1-3-26(33)24(25)17-44-22-12-4-18(5-13-22)16-27(30(42)43)37-28(40)19-6-8-20(9-7-19)29(41)39-38-21-10-14-23(15-11-21)45-31(34,35)36/h1-5,10-15,19-20,27,38H,6-9,16-17H2,(H,37,40)(H,39,41)(H,42,43)/t19?,20?,27-/m0/s1
• InChIKey: JXXISHOFFHRUQT-IRQSHYTFSA-N
• XLogP: 6.53
• TPSA: 125.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.50
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[4-[[4-(trifluoromethoxy)anilino]carbamoyl]cyclohexanecarbonyl]amino]propanoic acid?

The IUPAC name of (2S)-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[4-[[4-(trifluoromethoxy)anilino]carbamoyl]cyclohexanecarbonyl]amino]propanoic acid (CID 10146440) is (2S)-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[4-[[4-(trifluoromethoxy)anilino]carbamoyl]cyclohexanecarbonyl]amino]propanoic acid.

What is the SMILES notation for (2S)-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[4-[[4-(trifluoromethoxy)anilino]carbamoyl]cyclohexanecarbonyl]amino]propanoic acid?

The canonical SMILES for (2S)-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[4-[[4-(trifluoromethoxy)anilino]carbamoyl]cyclohexanecarbonyl]amino]propanoic acid is O=C(NNc1ccc(OC(F)(F)F)cc1)C1CCC(C(=O)N[C@@H](Cc2ccc(OCc3c(Cl)cccc3Cl)cc2)C(=O)O)CC1.

What is the InChIKey of (2S)-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[4-[[4-(trifluoromethoxy)anilino]carbamoyl]cyclohexanecarbonyl]amino]propanoic acid?

The InChIKey is JXXISHOFFHRUQT-IRQSHYTFSA-N. The full InChI is InChI=1S/C31H30Cl2F3N3O6/c32-25-2-1-3-26(33)24(25)17-44-22-12-4-18(5-13-22)16-27(30(42)43)37-28(40)19-6-8-20(9-7-19)29(41)39-38-21-10-14-23(15-11-21)45-31(34,35)36/h1-5,10-15,19-20,27,38H,6-9,16-17H2,(H,37,40)(H,39,41)(H,42,43)/t19?,20?,27-/m0/s1.

What are the key properties of (2S)-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[4-[[4-(trifluoromethoxy)anilino]carbamoyl]cyclohexanecarbonyl]amino]propanoic acid?

(2S)-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[4-[[4-(trifluoromethoxy)anilino]carbamoyl]cyclohexanecarbonyl]amino]propanoic acid has a molecular weight of 668.50 g/mol, XLogP of 6.53, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[4-[[4-(trifluoromethoxy)anilino]carbamoyl]cyclohexanecarbonyl]amino]propanoic acid is sourced from PubChem (CID 10146440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).