ethyl 3-ethyl-3-phenyl-7-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]heptanoate

C36H43F3N2O3 — CID 22995512

IUPACethyl 3-ethyl-3-phenyl-7-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]heptanoate
SMILESCCOC(=O)CC(CC)(CCCCN1CCC(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)CC1)c1ccccc1
InChIInChI=1S/C36H43F3N2O3/c1-3-35(26-33(42)44-4-2,28-12-6-5-7-13-28)22-10-11-23-41-24-20-30(21-25-41)40-34(43)32-15-9-8-14-31(32)27-16-18-29(19-17-27)36(37,38)39/h5-9,12-19,30H,3-4,10-11,20-26H2,1-2H3,(H,40,43)
InChIKeyDNWQACHEAGIALO-UHFFFAOYSA-N
MW608.75 g/mol
LogP8.04
Rot. Bonds13

About ethyl 3-ethyl-3-phenyl-7-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]heptanoate

ethyl 3-ethyl-3-phenyl-7-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]heptanoate (PubChem CID 22995512) has the molecular formula C36H43F3N2O3 and a molecular weight of 608.75 g/mol. Its IUPAC name is ethyl 3-ethyl-3-phenyl-7-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]heptanoate.

Molecular Properties

Compound Nameethyl 3-ethyl-3-phenyl-7-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]heptanoate
PubChem CID22995512
Molecular FormulaC36H43F3N2O3
Molecular Weight608.75 g/mol
Exact Mass608.32
IUPAC Nameethyl 3-ethyl-3-phenyl-7-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]heptanoate
SMILESCCOC(=O)CC(CC)(CCCCN1CCC(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)CC1)c1ccccc1
InChIInChI=1S/C36H43F3N2O3/c1-3-35(26-33(42)44-4-2,28-12-6-5-7-13-28)22-10-11-23-41-24-20-30(21-25-41)40-34(43)32-15-9-8-14-31(32)27-16-18-29(19-17-27)36(37,38)39/h5-9,12-19,30H,3-4,10-11,20-26H2,1-2H3,(H,40,43)
InChIKeyDNWQACHEAGIALO-UHFFFAOYSA-N
XLogP8.04
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.75
LogP ≤ 58.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-ethyl-3-phenyl-7-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]heptanoate?
The IUPAC name of ethyl 3-ethyl-3-phenyl-7-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]heptanoate (CID 22995512) is ethyl 3-ethyl-3-phenyl-7-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]heptanoate.
What is the SMILES notation for ethyl 3-ethyl-3-phenyl-7-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]heptanoate?
The canonical SMILES for ethyl 3-ethyl-3-phenyl-7-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]heptanoate is CCOC(=O)CC(CC)(CCCCN1CCC(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)CC1)c1ccccc1.
What is the InChIKey of ethyl 3-ethyl-3-phenyl-7-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]heptanoate?
The InChIKey is DNWQACHEAGIALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43F3N2O3/c1-3-35(26-33(42)44-4-2,28-12-6-5-7-13-28)22-10-11-23-41-24-20-30(21-25-41)40-34(43)32-15-9-8-14-31(32)27-16-18-29(19-17-27)36(37,38)39/h5-9,12-19,30H,3-4,10-11,20-26H2,1-2H3,(H,40,43).
What are the key properties of ethyl 3-ethyl-3-phenyl-7-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]heptanoate?
ethyl 3-ethyl-3-phenyl-7-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]heptanoate has a molecular weight of 608.75 g/mol, XLogP of 8.04, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethyl-3-phenyl-7-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]heptanoate is sourced from PubChem (CID 22995512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).