methyl (2S)-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]-2-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]amino]propanoate

C30H22F6N2O5 — CID 11180979

About methyl (2S)-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]-2-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]amino]propanoate

methyl (2S)-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]-2-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]amino]propanoate (PubChem CID 11180979) has the molecular formula C30H22F6N2O5 and a molecular weight of 604.50 g/mol. Its IUPAC name is methyl (2S)-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]-2-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]-2-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]amino]propanoate
• PubChem CID: 11180979
• Molecular Formula: C30H22F6N2O5
• Molecular Weight: 604.50 g/mol
• Exact Mass: 604.14
• IUPAC Name: methyl (2S)-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]-2-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]amino]propanoate
• SMILES: COC(=O)[C@H](Cc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1)NC(=O)c1ccc(Oc2ccc(C(F)(F)F)cn2)cc1
• InChI: InChI=1S/C30H22F6N2O5/c1-41-28(40)25(16-18-2-4-19(5-3-18)20-6-13-24(14-7-20)43-30(34,35)36)38-27(39)21-8-11-23(12-9-21)42-26-15-10-22(17-37-26)29(31,32)33/h2-15,17,25H,16H2,1H3,(H,38,39)/t25-/m0/s1
• InChIKey: NUFNQUSXHURAMM-VWLOTQADSA-N
• XLogP: 6.97
• TPSA: 86.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.50
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]-2-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]amino]propanoate?

The IUPAC name of methyl (2S)-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]-2-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]amino]propanoate (CID 11180979) is methyl (2S)-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]-2-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]amino]propanoate.

What is the SMILES notation for methyl (2S)-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]-2-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]amino]propanoate?

The canonical SMILES for methyl (2S)-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]-2-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]amino]propanoate is COC(=O)[C@H](Cc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1)NC(=O)c1ccc(Oc2ccc(C(F)(F)F)cn2)cc1.

What is the InChIKey of methyl (2S)-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]-2-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]amino]propanoate?

The InChIKey is NUFNQUSXHURAMM-VWLOTQADSA-N. The full InChI is InChI=1S/C30H22F6N2O5/c1-41-28(40)25(16-18-2-4-19(5-3-18)20-6-13-24(14-7-20)43-30(34,35)36)38-27(39)21-8-11-23(12-9-21)42-26-15-10-22(17-37-26)29(31,32)33/h2-15,17,25H,16H2,1H3,(H,38,39)/t25-/m0/s1.

What are the key properties of methyl (2S)-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]-2-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]amino]propanoate?

methyl (2S)-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]-2-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]amino]propanoate has a molecular weight of 604.50 g/mol, XLogP of 6.97, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]-2-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]amino]propanoate is sourced from PubChem (CID 11180979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).