methyl 3-[2-(tert-butylcarbamoyl)-8-[[[1-[4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate

C36H41F3N4O4 — CID 118917165

IUPACmethyl 3-[2-(tert-butylcarbamoyl)-8-[[[1-[4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(CNC(=O)C3CCN(c4ccc(C(F)(F)F)cc4)CC3)c3c2CCN(C(=O)NC(C)(C)C)C3)c1
InChIInChI=1S/C36H41F3N4O4/c1-35(2,3)41-34(46)43-19-16-30-29(24-6-5-7-25(20-24)33(45)47-4)13-8-26(31(30)22-43)21-40-32(44)23-14-17-42(18-15-23)28-11-9-27(10-12-28)36(37,38)39/h5-13,20,23H,14-19,21-22H2,1-4H3,(H,40,44)(H,41,46)
InChIKeyGQMWGXUCLAWMPB-UHFFFAOYSA-N
MW650.74 g/mol
LogP6.56
Rot. Bonds6

About methyl 3-[2-(tert-butylcarbamoyl)-8-[[[1-[4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate

methyl 3-[2-(tert-butylcarbamoyl)-8-[[[1-[4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate (PubChem CID 118917165) has the molecular formula C36H41F3N4O4 and a molecular weight of 650.74 g/mol. Its IUPAC name is methyl 3-[2-(tert-butylcarbamoyl)-8-[[[1-[4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-(tert-butylcarbamoyl)-8-[[[1-[4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate
PubChem CID118917165
Molecular FormulaC36H41F3N4O4
Molecular Weight650.74 g/mol
Exact Mass650.31
IUPAC Namemethyl 3-[2-(tert-butylcarbamoyl)-8-[[[1-[4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(CNC(=O)C3CCN(c4ccc(C(F)(F)F)cc4)CC3)c3c2CCN(C(=O)NC(C)(C)C)C3)c1
InChIInChI=1S/C36H41F3N4O4/c1-35(2,3)41-34(46)43-19-16-30-29(24-6-5-7-25(20-24)33(45)47-4)13-8-26(31(30)22-43)21-40-32(44)23-14-17-42(18-15-23)28-11-9-27(10-12-28)36(37,38)39/h5-13,20,23H,14-19,21-22H2,1-4H3,(H,40,44)(H,41,46)
InChIKeyGQMWGXUCLAWMPB-UHFFFAOYSA-N
XLogP6.56
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.74
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(tert-butylcarbamoyl)-8-[[[1-[4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate?
The IUPAC name of methyl 3-[2-(tert-butylcarbamoyl)-8-[[[1-[4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate (CID 118917165) is methyl 3-[2-(tert-butylcarbamoyl)-8-[[[1-[4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate.
What is the SMILES notation for methyl 3-[2-(tert-butylcarbamoyl)-8-[[[1-[4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate?
The canonical SMILES for methyl 3-[2-(tert-butylcarbamoyl)-8-[[[1-[4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate is COC(=O)c1cccc(-c2ccc(CNC(=O)C3CCN(c4ccc(C(F)(F)F)cc4)CC3)c3c2CCN(C(=O)NC(C)(C)C)C3)c1.
What is the InChIKey of methyl 3-[2-(tert-butylcarbamoyl)-8-[[[1-[4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate?
The InChIKey is GQMWGXUCLAWMPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41F3N4O4/c1-35(2,3)41-34(46)43-19-16-30-29(24-6-5-7-25(20-24)33(45)47-4)13-8-26(31(30)22-43)21-40-32(44)23-14-17-42(18-15-23)28-11-9-27(10-12-28)36(37,38)39/h5-13,20,23H,14-19,21-22H2,1-4H3,(H,40,44)(H,41,46).
What are the key properties of methyl 3-[2-(tert-butylcarbamoyl)-8-[[[1-[4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate?
methyl 3-[2-(tert-butylcarbamoyl)-8-[[[1-[4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate has a molecular weight of 650.74 g/mol, XLogP of 6.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(tert-butylcarbamoyl)-8-[[[1-[4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate is sourced from PubChem (CID 118917165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).