tert-butyl 3-[[4-[2-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]octoxy]benzoyl]amino]propanoate;3-[[4-[2-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]octoxy]benzoyl]amino]propanoic acid

C64H74F6N4O8 — CID 87417688

IUPACtert-butyl 3-[[4-[2-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]octoxy]benzoyl]amino]propanoate;3-[[4-[2-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]octoxy]benzoyl]amino]propanoic acid
SMILESCCCCCCC(COc1ccc(C(=O)NCCC(=O)O)cc1)c1ccc(-c2ccc(C(F)(F)F)cc2)nc1.CCCCCCC(COc1ccc(C(=O)NCCC(=O)OC(C)(C)C)cc1)c1ccc(-c2ccc(C(F)(F)F)cc2)nc1
InChIInChI=1S/C34H41F3N2O4.C30H33F3N2O4/c1-5-6-7-8-9-27(26-14-19-30(39-22-26)24-10-15-28(16-11-24)34(35,36)37)23-42-29-17-12-25(13-18-29)32(41)38-21-20-31(40)43-33(2,3)4;1-2-3-4-5-6-24(20-39-26-14-9-22(10-15-26)29(38)34-18-17-28(36)37)23-11-16-27(35-19-23)21-7-12-25(13-8-21)30(31,32)33/h10-19,22,27H,5-9,20-21,23H2,1-4H3,(H,38,41);7-16,19,24H,2-6,17-18,20H2,1H3,(H,34,38)(H,36,37)
InChIKeyYZBGFIAFCOKYII-UHFFFAOYSA-N
MW1141.30 g/mol
LogP15.47
Rot. Bonds28

About tert-butyl 3-[[4-[2-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]octoxy]benzoyl]amino]propanoate;3-[[4-[2-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]octoxy]benzoyl]amino]propanoic acid

tert-butyl 3-[[4-[2-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]octoxy]benzoyl]amino]propanoate;3-[[4-[2-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]octoxy]benzoyl]amino]propanoic acid (PubChem CID 87417688) has the molecular formula C64H74F6N4O8 and a molecular weight of 1141.30 g/mol. Its IUPAC name is tert-butyl 3-[[4-[2-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]octoxy]benzoyl]amino]propanoate;3-[[4-[2-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]octoxy]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Nametert-butyl 3-[[4-[2-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]octoxy]benzoyl]amino]propanoate;3-[[4-[2-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]octoxy]benzoyl]amino]propanoic acid
PubChem CID87417688
Molecular FormulaC64H74F6N4O8
Molecular Weight1141.30 g/mol
Exact Mass1140.54
IUPAC Nametert-butyl 3-[[4-[2-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]octoxy]benzoyl]amino]propanoate;3-[[4-[2-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]octoxy]benzoyl]amino]propanoic acid
SMILESCCCCCCC(COc1ccc(C(=O)NCCC(=O)O)cc1)c1ccc(-c2ccc(C(F)(F)F)cc2)nc1.CCCCCCC(COc1ccc(C(=O)NCCC(=O)OC(C)(C)C)cc1)c1ccc(-c2ccc(C(F)(F)F)cc2)nc1
InChIInChI=1S/C34H41F3N2O4.C30H33F3N2O4/c1-5-6-7-8-9-27(26-14-19-30(39-22-26)24-10-15-28(16-11-24)34(35,36)37)23-42-29-17-12-25(13-18-29)32(41)38-21-20-31(40)43-33(2,3)4;1-2-3-4-5-6-24(20-39-26-14-9-22(10-15-26)29(38)34-18-17-28(36)37)23-11-16-27(35-19-23)21-7-12-25(13-8-21)30(31,32)33/h10-19,22,27H,5-9,20-21,23H2,1-4H3,(H,38,41);7-16,19,24H,2-6,17-18,20H2,1H3,(H,34,38)(H,36,37)
InChIKeyYZBGFIAFCOKYII-UHFFFAOYSA-N
XLogP15.47
TPSA166.04 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds28
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001141.30
LogP ≤ 515.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl 3-[[4-[2-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]octoxy]benzoyl]amino]propanoate;3-[[4-[2-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]octoxy]benzoyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-[2-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]octoxy]benzoyl]amino]propanoate;3-[[4-[2-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]octoxy]benzoyl]amino]propanoic acid?
The IUPAC name of tert-butyl 3-[[4-[2-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]octoxy]benzoyl]amino]propanoate;3-[[4-[2-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]octoxy]benzoyl]amino]propanoic acid (CID 87417688) is tert-butyl 3-[[4-[2-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]octoxy]benzoyl]amino]propanoate;3-[[4-[2-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]octoxy]benzoyl]amino]propanoic acid.
What is the SMILES notation for tert-butyl 3-[[4-[2-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]octoxy]benzoyl]amino]propanoate;3-[[4-[2-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]octoxy]benzoyl]amino]propanoic acid?
The canonical SMILES for tert-butyl 3-[[4-[2-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]octoxy]benzoyl]amino]propanoate;3-[[4-[2-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]octoxy]benzoyl]amino]propanoic acid is CCCCCCC(COc1ccc(C(=O)NCCC(=O)O)cc1)c1ccc(-c2ccc(C(F)(F)F)cc2)nc1.CCCCCCC(COc1ccc(C(=O)NCCC(=O)OC(C)(C)C)cc1)c1ccc(-c2ccc(C(F)(F)F)cc2)nc1.
What is the InChIKey of tert-butyl 3-[[4-[2-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]octoxy]benzoyl]amino]propanoate;3-[[4-[2-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]octoxy]benzoyl]amino]propanoic acid?
The InChIKey is YZBGFIAFCOKYII-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41F3N2O4.C30H33F3N2O4/c1-5-6-7-8-9-27(26-14-19-30(39-22-26)24-10-15-28(16-11-24)34(35,36)37)23-42-29-17-12-25(13-18-29)32(41)38-21-20-31(40)43-33(2,3)4;1-2-3-4-5-6-24(20-39-26-14-9-22(10-15-26)29(38)34-18-17-28(36)37)23-11-16-27(35-19-23)21-7-12-25(13-8-21)30(31,32)33/h10-19,22,27H,5-9,20-21,23H2,1-4H3,(H,38,41);7-16,19,24H,2-6,17-18,20H2,1H3,(H,34,38)(H,36,37).
What are the key properties of tert-butyl 3-[[4-[2-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]octoxy]benzoyl]amino]propanoate;3-[[4-[2-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]octoxy]benzoyl]amino]propanoic acid?
tert-butyl 3-[[4-[2-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]octoxy]benzoyl]amino]propanoate;3-[[4-[2-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]octoxy]benzoyl]amino]propanoic acid has a molecular weight of 1141.30 g/mol, XLogP of 15.47, 28 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-[2-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]octoxy]benzoyl]amino]propanoate;3-[[4-[2-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]octoxy]benzoyl]amino]propanoic acid is sourced from PubChem (CID 87417688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).