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

C61H78ClF3N4O8 — CID 87417772

IUPACtert-butyl 3-[[4-[2-(6-chloro-3-pyridinyl)octoxy]benzoyl]amino]propanoate;tert-butyl 3-[[4-[2-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]octoxy]benzoyl]amino]propanoate
SMILESCCCCCCC(COc1ccc(C(=O)NCCC(=O)OC(C)(C)C)cc1)c1ccc(-c2ccc(C(F)(F)F)cc2)nc1.CCCCCCC(COc1ccc(C(=O)NCCC(=O)OC(C)(C)C)cc1)c1ccc(Cl)nc1
InChIInChI=1S/C34H41F3N2O4.C27H37ClN2O4/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;1-5-6-7-8-9-22(21-12-15-24(28)30-18-21)19-33-23-13-10-20(11-14-23)26(32)29-17-16-25(31)34-27(2,3)4/h10-19,22,27H,5-9,20-21,23H2,1-4H3,(H,38,41);10-15,18,22H,5-9,16-17,19H2,1-4H3,(H,29,32)
InChIKeyLUQPMYMSGQEXGX-UHFFFAOYSA-N
MW1087.76 g/mol
LogP14.69
Rot. Bonds27

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

tert-butyl 3-[[4-[2-(6-chloro-3-pyridinyl)octoxy]benzoyl]amino]propanoate;tert-butyl 3-[[4-[2-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]octoxy]benzoyl]amino]propanoate (PubChem CID 87417772) has the molecular formula C61H78ClF3N4O8 and a molecular weight of 1087.76 g/mol. Its IUPAC name is tert-butyl 3-[[4-[2-(6-chloro-3-pyridinyl)octoxy]benzoyl]amino]propanoate;tert-butyl 3-[[4-[2-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]octoxy]benzoyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[[4-[2-(6-chloro-3-pyridinyl)octoxy]benzoyl]amino]propanoate;tert-butyl 3-[[4-[2-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]octoxy]benzoyl]amino]propanoate
PubChem CID87417772
Molecular FormulaC61H78ClF3N4O8
Molecular Weight1087.76 g/mol
Exact Mass1086.55
IUPAC Nametert-butyl 3-[[4-[2-(6-chloro-3-pyridinyl)octoxy]benzoyl]amino]propanoate;tert-butyl 3-[[4-[2-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]octoxy]benzoyl]amino]propanoate
SMILESCCCCCCC(COc1ccc(C(=O)NCCC(=O)OC(C)(C)C)cc1)c1ccc(-c2ccc(C(F)(F)F)cc2)nc1.CCCCCCC(COc1ccc(C(=O)NCCC(=O)OC(C)(C)C)cc1)c1ccc(Cl)nc1
InChIInChI=1S/C34H41F3N2O4.C27H37ClN2O4/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;1-5-6-7-8-9-22(21-12-15-24(28)30-18-21)19-33-23-13-10-20(11-14-23)26(32)29-17-16-25(31)34-27(2,3)4/h10-19,22,27H,5-9,20-21,23H2,1-4H3,(H,38,41);10-15,18,22H,5-9,16-17,19H2,1-4H3,(H,29,32)
InChIKeyLUQPMYMSGQEXGX-UHFFFAOYSA-N
XLogP14.69
TPSA155.04 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds27
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001087.76
LogP ≤ 514.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-[2-(6-chloro-3-pyridinyl)octoxy]benzoyl]amino]propanoate;tert-butyl 3-[[4-[2-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]octoxy]benzoyl]amino]propanoate?
The IUPAC name of tert-butyl 3-[[4-[2-(6-chloro-3-pyridinyl)octoxy]benzoyl]amino]propanoate;tert-butyl 3-[[4-[2-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]octoxy]benzoyl]amino]propanoate (CID 87417772) is tert-butyl 3-[[4-[2-(6-chloro-3-pyridinyl)octoxy]benzoyl]amino]propanoate;tert-butyl 3-[[4-[2-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]octoxy]benzoyl]amino]propanoate.
What is the SMILES notation for tert-butyl 3-[[4-[2-(6-chloro-3-pyridinyl)octoxy]benzoyl]amino]propanoate;tert-butyl 3-[[4-[2-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]octoxy]benzoyl]amino]propanoate?
The canonical SMILES for tert-butyl 3-[[4-[2-(6-chloro-3-pyridinyl)octoxy]benzoyl]amino]propanoate;tert-butyl 3-[[4-[2-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]octoxy]benzoyl]amino]propanoate is CCCCCCC(COc1ccc(C(=O)NCCC(=O)OC(C)(C)C)cc1)c1ccc(-c2ccc(C(F)(F)F)cc2)nc1.CCCCCCC(COc1ccc(C(=O)NCCC(=O)OC(C)(C)C)cc1)c1ccc(Cl)nc1.
What is the InChIKey of tert-butyl 3-[[4-[2-(6-chloro-3-pyridinyl)octoxy]benzoyl]amino]propanoate;tert-butyl 3-[[4-[2-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]octoxy]benzoyl]amino]propanoate?
The InChIKey is LUQPMYMSGQEXGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41F3N2O4.C27H37ClN2O4/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;1-5-6-7-8-9-22(21-12-15-24(28)30-18-21)19-33-23-13-10-20(11-14-23)26(32)29-17-16-25(31)34-27(2,3)4/h10-19,22,27H,5-9,20-21,23H2,1-4H3,(H,38,41);10-15,18,22H,5-9,16-17,19H2,1-4H3,(H,29,32).
What are the key properties of tert-butyl 3-[[4-[2-(6-chloro-3-pyridinyl)octoxy]benzoyl]amino]propanoate;tert-butyl 3-[[4-[2-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]octoxy]benzoyl]amino]propanoate?
tert-butyl 3-[[4-[2-(6-chloro-3-pyridinyl)octoxy]benzoyl]amino]propanoate;tert-butyl 3-[[4-[2-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]octoxy]benzoyl]amino]propanoate has a molecular weight of 1087.76 g/mol, XLogP of 14.69, 27 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-[2-(6-chloro-3-pyridinyl)octoxy]benzoyl]amino]propanoate;tert-butyl 3-[[4-[2-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]octoxy]benzoyl]amino]propanoate is sourced from PubChem (CID 87417772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).