trans-(1R,2R)-N-[[2-(2-amino-2-oxoethyl)-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropane-1-carboxamide

C26H26F3N5O4 — CID 130449104

IUPACtrans-(1R,2R)-N-[[2-(2-amino-2-oxoethyl)-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropane-1-carboxamide
SMILESCc1noc([C@@H]2C[C@H]2C(=O)NCc2ccc(-c3cccc(OC(F)(F)F)c3)c3c2CN(CC(N)=O)CC3)n1
InChIInChI=1S/C26H26F3N5O4/c1-14-32-25(38-33-14)21-10-20(21)24(36)31-11-16-5-6-18(15-3-2-4-17(9-15)37-26(27,28)29)19-7-8-34(12-22(16)19)13-23(30)35/h2-6,9,20-21H,7-8,10-13H2,1H3,(H2,30,35)(H,31,36)/t20-,21-/m1/s1
InChIKeyPIFRHUVWDWATME-NHCUHLMSSA-N
MW529.52 g/mol
LogP3.21
Rot. Bonds8

About trans-(1R,2R)-N-[[2-(2-amino-2-oxoethyl)-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropane-1-carboxamide

trans-(1R,2R)-N-[[2-(2-amino-2-oxoethyl)-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropane-1-carboxamide (PubChem CID 130449104) has the molecular formula C26H26F3N5O4 and a molecular weight of 529.52 g/mol. Its IUPAC name is trans-(1R,2R)-N-[[2-(2-amino-2-oxoethyl)-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[[2-(2-amino-2-oxoethyl)-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropane-1-carboxamide
PubChem CID130449104
Molecular FormulaC26H26F3N5O4
Molecular Weight529.52 g/mol
Exact Mass529.19
IUPAC Nametrans-(1R,2R)-N-[[2-(2-amino-2-oxoethyl)-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropane-1-carboxamide
SMILESCc1noc([C@@H]2C[C@H]2C(=O)NCc2ccc(-c3cccc(OC(F)(F)F)c3)c3c2CN(CC(N)=O)CC3)n1
InChIInChI=1S/C26H26F3N5O4/c1-14-32-25(38-33-14)21-10-20(21)24(36)31-11-16-5-6-18(15-3-2-4-17(9-15)37-26(27,28)29)19-7-8-34(12-22(16)19)13-23(30)35/h2-6,9,20-21H,7-8,10-13H2,1H3,(H2,30,35)(H,31,36)/t20-,21-/m1/s1
InChIKeyPIFRHUVWDWATME-NHCUHLMSSA-N
XLogP3.21
TPSA123.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.52
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze trans-(1R,2R)-N-[[2-(2-amino-2-oxoethyl)-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[[2-(2-amino-2-oxoethyl)-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-[[2-(2-amino-2-oxoethyl)-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropane-1-carboxamide (CID 130449104) is trans-(1R,2R)-N-[[2-(2-amino-2-oxoethyl)-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-[[2-(2-amino-2-oxoethyl)-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-[[2-(2-amino-2-oxoethyl)-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropane-1-carboxamide is Cc1noc([C@@H]2C[C@H]2C(=O)NCc2ccc(-c3cccc(OC(F)(F)F)c3)c3c2CN(CC(N)=O)CC3)n1.
What is the InChIKey of trans-(1R,2R)-N-[[2-(2-amino-2-oxoethyl)-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropane-1-carboxamide?
The InChIKey is PIFRHUVWDWATME-NHCUHLMSSA-N. The full InChI is InChI=1S/C26H26F3N5O4/c1-14-32-25(38-33-14)21-10-20(21)24(36)31-11-16-5-6-18(15-3-2-4-17(9-15)37-26(27,28)29)19-7-8-34(12-22(16)19)13-23(30)35/h2-6,9,20-21H,7-8,10-13H2,1H3,(H2,30,35)(H,31,36)/t20-,21-/m1/s1.
What are the key properties of trans-(1R,2R)-N-[[2-(2-amino-2-oxoethyl)-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropane-1-carboxamide?
trans-(1R,2R)-N-[[2-(2-amino-2-oxoethyl)-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropane-1-carboxamide has a molecular weight of 529.52 g/mol, XLogP of 3.21, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-[[2-(2-amino-2-oxoethyl)-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 130449104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).