3-[[4-[[2,5-bis[4-(trifluoromethoxy)phenyl]-4-pyridinyl]methoxy]benzoyl]amino]propanoic acid

C30H22F6N2O6 — CID 11853063

IUPAC3-[[4-[[2,5-bis[4-(trifluoromethoxy)phenyl]-4-pyridinyl]methoxy]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(OCc2cc(-c3ccc(OC(F)(F)F)cc3)ncc2-c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C30H22F6N2O6/c31-29(32,33)43-23-9-1-18(2-10-23)25-16-38-26(19-3-11-24(12-4-19)44-30(34,35)36)15-21(25)17-42-22-7-5-20(6-8-22)28(41)37-14-13-27(39)40/h1-12,15-16H,13-14,17H2,(H,37,41)(H,39,40)
InChIKeyVNLZKXOAUOPEQU-UHFFFAOYSA-N
MW620.50 g/mol
LogP7.00
Rot. Bonds11

About 3-[[4-[[2,5-bis[4-(trifluoromethoxy)phenyl]-4-pyridinyl]methoxy]benzoyl]amino]propanoic acid

3-[[4-[[2,5-bis[4-(trifluoromethoxy)phenyl]-4-pyridinyl]methoxy]benzoyl]amino]propanoic acid (PubChem CID 11853063) has the molecular formula C30H22F6N2O6 and a molecular weight of 620.50 g/mol. Its IUPAC name is 3-[[4-[[2,5-bis[4-(trifluoromethoxy)phenyl]-4-pyridinyl]methoxy]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[2,5-bis[4-(trifluoromethoxy)phenyl]-4-pyridinyl]methoxy]benzoyl]amino]propanoic acid
PubChem CID11853063
Molecular FormulaC30H22F6N2O6
Molecular Weight620.50 g/mol
Exact Mass620.14
IUPAC Name3-[[4-[[2,5-bis[4-(trifluoromethoxy)phenyl]-4-pyridinyl]methoxy]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(OCc2cc(-c3ccc(OC(F)(F)F)cc3)ncc2-c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C30H22F6N2O6/c31-29(32,33)43-23-9-1-18(2-10-23)25-16-38-26(19-3-11-24(12-4-19)44-30(34,35)36)15-21(25)17-42-22-7-5-20(6-8-22)28(41)37-14-13-27(39)40/h1-12,15-16H,13-14,17H2,(H,37,41)(H,39,40)
InChIKeyVNLZKXOAUOPEQU-UHFFFAOYSA-N
XLogP7.00
TPSA106.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.50
LogP ≤ 57.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[2,5-bis[4-(trifluoromethoxy)phenyl]-4-pyridinyl]methoxy]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[2,5-bis[4-(trifluoromethoxy)phenyl]-4-pyridinyl]methoxy]benzoyl]amino]propanoic acid (CID 11853063) is 3-[[4-[[2,5-bis[4-(trifluoromethoxy)phenyl]-4-pyridinyl]methoxy]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[2,5-bis[4-(trifluoromethoxy)phenyl]-4-pyridinyl]methoxy]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[2,5-bis[4-(trifluoromethoxy)phenyl]-4-pyridinyl]methoxy]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(OCc2cc(-c3ccc(OC(F)(F)F)cc3)ncc2-c2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of 3-[[4-[[2,5-bis[4-(trifluoromethoxy)phenyl]-4-pyridinyl]methoxy]benzoyl]amino]propanoic acid?
The InChIKey is VNLZKXOAUOPEQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22F6N2O6/c31-29(32,33)43-23-9-1-18(2-10-23)25-16-38-26(19-3-11-24(12-4-19)44-30(34,35)36)15-21(25)17-42-22-7-5-20(6-8-22)28(41)37-14-13-27(39)40/h1-12,15-16H,13-14,17H2,(H,37,41)(H,39,40).
What are the key properties of 3-[[4-[[2,5-bis[4-(trifluoromethoxy)phenyl]-4-pyridinyl]methoxy]benzoyl]amino]propanoic acid?
3-[[4-[[2,5-bis[4-(trifluoromethoxy)phenyl]-4-pyridinyl]methoxy]benzoyl]amino]propanoic acid has a molecular weight of 620.50 g/mol, XLogP of 7.00, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[2,5-bis[4-(trifluoromethoxy)phenyl]-4-pyridinyl]methoxy]benzoyl]amino]propanoic acid is sourced from PubChem (CID 11853063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).