dimethyl 2-[[2-phenyl-2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]amino]pentanedioate

C40H40F3N3O6 — CID 59127956

IUPACdimethyl 2-[[2-phenyl-2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]amino]pentanedioate
SMILESCOC(=O)CCC(NC(=O)C(c1ccccc1)C1CCN(c2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2)CC1)C(=O)OC
InChIInChI=1S/C40H40F3N3O6/c1-51-35(47)21-20-34(39(50)52-2)45-38(49)36(27-8-4-3-5-9-27)28-22-24-46(25-23-28)31-18-16-30(17-19-31)44-37(48)33-11-7-6-10-32(33)26-12-14-29(15-13-26)40(41,42)43/h3-19,28,34,36H,20-25H2,1-2H3,(H,44,48)(H,45,49)
InChIKeyPMEVDCXGUXBPHN-UHFFFAOYSA-N
MW715.77 g/mol
LogP7.24
Rot. Bonds12

About dimethyl 2-[[2-phenyl-2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]amino]pentanedioate

dimethyl 2-[[2-phenyl-2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]amino]pentanedioate (PubChem CID 59127956) has the molecular formula C40H40F3N3O6 and a molecular weight of 715.77 g/mol. Its IUPAC name is dimethyl 2-[[2-phenyl-2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]amino]pentanedioate.

Molecular Properties

Compound Namedimethyl 2-[[2-phenyl-2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]amino]pentanedioate
PubChem CID59127956
Molecular FormulaC40H40F3N3O6
Molecular Weight715.77 g/mol
Exact Mass715.29
IUPAC Namedimethyl 2-[[2-phenyl-2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]amino]pentanedioate
SMILESCOC(=O)CCC(NC(=O)C(c1ccccc1)C1CCN(c2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2)CC1)C(=O)OC
InChIInChI=1S/C40H40F3N3O6/c1-51-35(47)21-20-34(39(50)52-2)45-38(49)36(27-8-4-3-5-9-27)28-22-24-46(25-23-28)31-18-16-30(17-19-31)44-37(48)33-11-7-6-10-32(33)26-12-14-29(15-13-26)40(41,42)43/h3-19,28,34,36H,20-25H2,1-2H3,(H,44,48)(H,45,49)
InChIKeyPMEVDCXGUXBPHN-UHFFFAOYSA-N
XLogP7.24
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.77
LogP ≤ 57.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[2-phenyl-2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]amino]pentanedioate?
The IUPAC name of dimethyl 2-[[2-phenyl-2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]amino]pentanedioate (CID 59127956) is dimethyl 2-[[2-phenyl-2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]amino]pentanedioate.
What is the SMILES notation for dimethyl 2-[[2-phenyl-2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]amino]pentanedioate?
The canonical SMILES for dimethyl 2-[[2-phenyl-2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]amino]pentanedioate is COC(=O)CCC(NC(=O)C(c1ccccc1)C1CCN(c2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2)CC1)C(=O)OC.
What is the InChIKey of dimethyl 2-[[2-phenyl-2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]amino]pentanedioate?
The InChIKey is PMEVDCXGUXBPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40F3N3O6/c1-51-35(47)21-20-34(39(50)52-2)45-38(49)36(27-8-4-3-5-9-27)28-22-24-46(25-23-28)31-18-16-30(17-19-31)44-37(48)33-11-7-6-10-32(33)26-12-14-29(15-13-26)40(41,42)43/h3-19,28,34,36H,20-25H2,1-2H3,(H,44,48)(H,45,49).
What are the key properties of dimethyl 2-[[2-phenyl-2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]amino]pentanedioate?
dimethyl 2-[[2-phenyl-2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]amino]pentanedioate has a molecular weight of 715.77 g/mol, XLogP of 7.24, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[2-phenyl-2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]amino]pentanedioate is sourced from PubChem (CID 59127956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).