tert-butyl 3-[[4-[1-(6-chloro-3-pyridinyl)hexoxy]benzoyl]amino]propanoate;tert-butyl 3-[[4-[1-[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]hexoxy]benzoyl]amino]propanoate

C57H70ClF3N4O8 — CID 87418521

IUPACtert-butyl 3-[[4-[1-(6-chloro-3-pyridinyl)hexoxy]benzoyl]amino]propanoate;tert-butyl 3-[[4-[1-[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]hexoxy]benzoyl]amino]propanoate
SMILESCCCCCC(Oc1ccc(C(=O)NCCC(=O)OC(C)(C)C)cc1)c1ccc(-c2ccccc2C(F)(F)F)nc1.CCCCCC(Oc1ccc(C(=O)NCCC(=O)OC(C)(C)C)cc1)c1ccc(Cl)nc1
InChIInChI=1S/C32H37F3N2O4.C25H33ClN2O4/c1-5-6-7-12-28(23-15-18-27(37-21-23)25-10-8-9-11-26(25)32(33,34)35)40-24-16-13-22(14-17-24)30(39)36-20-19-29(38)41-31(2,3)4;1-5-6-7-8-21(19-11-14-22(26)28-17-19)31-20-12-9-18(10-13-20)24(30)27-16-15-23(29)32-25(2,3)4/h8-11,13-18,21,28H,5-7,12,19-20H2,1-4H3,(H,36,39);9-14,17,21H,5-8,15-16H2,1-4H3,(H,27,30)
InChIKeySOTMECKOBXKLRI-UHFFFAOYSA-N
MW1031.65 g/mol
LogP13.83
Rot. Bonds23

About tert-butyl 3-[[4-[1-(6-chloro-3-pyridinyl)hexoxy]benzoyl]amino]propanoate;tert-butyl 3-[[4-[1-[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]hexoxy]benzoyl]amino]propanoate

tert-butyl 3-[[4-[1-(6-chloro-3-pyridinyl)hexoxy]benzoyl]amino]propanoate;tert-butyl 3-[[4-[1-[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]hexoxy]benzoyl]amino]propanoate (PubChem CID 87418521) has the molecular formula C57H70ClF3N4O8 and a molecular weight of 1031.65 g/mol. Its IUPAC name is tert-butyl 3-[[4-[1-(6-chloro-3-pyridinyl)hexoxy]benzoyl]amino]propanoate;tert-butyl 3-[[4-[1-[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]hexoxy]benzoyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[[4-[1-(6-chloro-3-pyridinyl)hexoxy]benzoyl]amino]propanoate;tert-butyl 3-[[4-[1-[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]hexoxy]benzoyl]amino]propanoate
PubChem CID87418521
Molecular FormulaC57H70ClF3N4O8
Molecular Weight1031.65 g/mol
Exact Mass1030.48
IUPAC Nametert-butyl 3-[[4-[1-(6-chloro-3-pyridinyl)hexoxy]benzoyl]amino]propanoate;tert-butyl 3-[[4-[1-[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]hexoxy]benzoyl]amino]propanoate
SMILESCCCCCC(Oc1ccc(C(=O)NCCC(=O)OC(C)(C)C)cc1)c1ccc(-c2ccccc2C(F)(F)F)nc1.CCCCCC(Oc1ccc(C(=O)NCCC(=O)OC(C)(C)C)cc1)c1ccc(Cl)nc1
InChIInChI=1S/C32H37F3N2O4.C25H33ClN2O4/c1-5-6-7-12-28(23-15-18-27(37-21-23)25-10-8-9-11-26(25)32(33,34)35)40-24-16-13-22(14-17-24)30(39)36-20-19-29(38)41-31(2,3)4;1-5-6-7-8-21(19-11-14-22(26)28-17-19)31-20-12-9-18(10-13-20)24(30)27-16-15-23(29)32-25(2,3)4/h8-11,13-18,21,28H,5-7,12,19-20H2,1-4H3,(H,36,39);9-14,17,21H,5-8,15-16H2,1-4H3,(H,27,30)
InChIKeySOTMECKOBXKLRI-UHFFFAOYSA-N
XLogP13.83
TPSA155.04 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001031.65
LogP ≤ 513.83
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-[1-(6-chloro-3-pyridinyl)hexoxy]benzoyl]amino]propanoate;tert-butyl 3-[[4-[1-[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]hexoxy]benzoyl]amino]propanoate with MolForge

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Related Compounds

methyl 3-[[4-[1-[(6-chloro-3-pyridinyl)oxy]-4,4-dimethylpentyl]benzoyl]amino]propanoate
CID 86615985
methyl 3-[[4-[1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]heptoxy]benzoyl]amino]propanoate
CID 67341106
methyl 3-[[4-[1-[4-[4-(trifluoromethyl)phenyl]phenoxy]hexyl]benzoyl]amino]propanoate
CID 67153601
3-[[4-[1-[6-(4-methoxyphenyl)-3-pyridinyl]hexoxy]benzoyl]amino]propanoic acid
CID 11698600
3-[[4-[1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]heptyl]benzoyl]amino]propanoic acid
CID 59518056
3-[[4-(1-phenoxyhexyl)benzoyl]amino]propanoic acid
CID 11501554
methyl 3-[[4-[1-[4-[4-(trifluoromethyl)phenyl]phenoxy]pentyl]benzoyl]amino]propanoate
CID 67153457
4-[1-[4-(2-phenylpropan-2-yl)phenoxy]heptyl]-N-propylbenzamide
CID 67153608
3-[[4-[1-[4-[4-(2-fluoropropan-2-yl)phenyl]phenoxy]heptyl]benzoyl]amino]propanoic acid
CID 143156979
4-[(1S)-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]heptoxy]benzoic acid
CID 67375362
3-[[4-[1-(4-pentoxyphenoxy)heptyl]benzoyl]amino]propanoic acid
CID 59518046
3-[[4-[1-(4-hydroxyphenoxy)heptyl]benzoyl]amino]propanoic acid
CID 59518137

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-[1-(6-chloro-3-pyridinyl)hexoxy]benzoyl]amino]propanoate;tert-butyl 3-[[4-[1-[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]hexoxy]benzoyl]amino]propanoate?
The IUPAC name of tert-butyl 3-[[4-[1-(6-chloro-3-pyridinyl)hexoxy]benzoyl]amino]propanoate;tert-butyl 3-[[4-[1-[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]hexoxy]benzoyl]amino]propanoate (CID 87418521) is tert-butyl 3-[[4-[1-(6-chloro-3-pyridinyl)hexoxy]benzoyl]amino]propanoate;tert-butyl 3-[[4-[1-[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]hexoxy]benzoyl]amino]propanoate.
What is the SMILES notation for tert-butyl 3-[[4-[1-(6-chloro-3-pyridinyl)hexoxy]benzoyl]amino]propanoate;tert-butyl 3-[[4-[1-[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]hexoxy]benzoyl]amino]propanoate?
The canonical SMILES for tert-butyl 3-[[4-[1-(6-chloro-3-pyridinyl)hexoxy]benzoyl]amino]propanoate;tert-butyl 3-[[4-[1-[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]hexoxy]benzoyl]amino]propanoate is CCCCCC(Oc1ccc(C(=O)NCCC(=O)OC(C)(C)C)cc1)c1ccc(-c2ccccc2C(F)(F)F)nc1.CCCCCC(Oc1ccc(C(=O)NCCC(=O)OC(C)(C)C)cc1)c1ccc(Cl)nc1.
What is the InChIKey of tert-butyl 3-[[4-[1-(6-chloro-3-pyridinyl)hexoxy]benzoyl]amino]propanoate;tert-butyl 3-[[4-[1-[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]hexoxy]benzoyl]amino]propanoate?
The InChIKey is SOTMECKOBXKLRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F3N2O4.C25H33ClN2O4/c1-5-6-7-12-28(23-15-18-27(37-21-23)25-10-8-9-11-26(25)32(33,34)35)40-24-16-13-22(14-17-24)30(39)36-20-19-29(38)41-31(2,3)4;1-5-6-7-8-21(19-11-14-22(26)28-17-19)31-20-12-9-18(10-13-20)24(30)27-16-15-23(29)32-25(2,3)4/h8-11,13-18,21,28H,5-7,12,19-20H2,1-4H3,(H,36,39);9-14,17,21H,5-8,15-16H2,1-4H3,(H,27,30).
What are the key properties of tert-butyl 3-[[4-[1-(6-chloro-3-pyridinyl)hexoxy]benzoyl]amino]propanoate;tert-butyl 3-[[4-[1-[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]hexoxy]benzoyl]amino]propanoate?
tert-butyl 3-[[4-[1-(6-chloro-3-pyridinyl)hexoxy]benzoyl]amino]propanoate;tert-butyl 3-[[4-[1-[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]hexoxy]benzoyl]amino]propanoate has a molecular weight of 1031.65 g/mol, XLogP of 13.83, 23 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-[1-(6-chloro-3-pyridinyl)hexoxy]benzoyl]amino]propanoate;tert-butyl 3-[[4-[1-[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]hexoxy]benzoyl]amino]propanoate is sourced from PubChem (CID 87418521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).