tert-butyl N-[2-[[2-[4-[4-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-ethoxy-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methoxy]ethyl]-N-methylcarbamate

C35H36F3N7O5 — CID 167421228

IUPACtert-butyl N-[2-[[2-[4-[4-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-ethoxy-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methoxy]ethyl]-N-methylcarbamate
SMILESCCOc1cc(-c2ccc(C#N)cc2-c2nncn2C)cc(N2Cc3c(cc(COCCN(C)C(=O)OC(C)(C)C)cc3C(F)(F)F)C2=O)n1
InChIInChI=1S/C35H36F3N7O5/c1-7-49-30-16-23(24-9-8-21(17-39)12-25(24)31-42-40-20-44(31)6)15-29(41-30)45-18-27-26(32(45)46)13-22(14-28(27)35(36,37)38)19-48-11-10-43(5)33(47)50-34(2,3)4/h8-9,12-16,20H,7,10-11,18-19H2,1-6H3
InChIKeyMBXZOGMQUZXBKT-UHFFFAOYSA-N
MW691.71 g/mol
LogP6.38
Rot. Bonds10

About tert-butyl N-[2-[[2-[4-[4-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-ethoxy-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methoxy]ethyl]-N-methylcarbamate

tert-butyl N-[2-[[2-[4-[4-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-ethoxy-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methoxy]ethyl]-N-methylcarbamate (PubChem CID 167421228) has the molecular formula C35H36F3N7O5 and a molecular weight of 691.71 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-[4-[4-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-ethoxy-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methoxy]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-[4-[4-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-ethoxy-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methoxy]ethyl]-N-methylcarbamate
PubChem CID167421228
Molecular FormulaC35H36F3N7O5
Molecular Weight691.71 g/mol
Exact Mass691.27
IUPAC Nametert-butyl N-[2-[[2-[4-[4-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-ethoxy-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methoxy]ethyl]-N-methylcarbamate
SMILESCCOc1cc(-c2ccc(C#N)cc2-c2nncn2C)cc(N2Cc3c(cc(COCCN(C)C(=O)OC(C)(C)C)cc3C(F)(F)F)C2=O)n1
InChIInChI=1S/C35H36F3N7O5/c1-7-49-30-16-23(24-9-8-21(17-39)12-25(24)31-42-40-20-44(31)6)15-29(41-30)45-18-27-26(32(45)46)13-22(14-28(27)35(36,37)38)19-48-11-10-43(5)33(47)50-34(2,3)4/h8-9,12-16,20H,7,10-11,18-19H2,1-6H3
InChIKeyMBXZOGMQUZXBKT-UHFFFAOYSA-N
XLogP6.38
TPSA135.70 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.71
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[[2-[4-[4-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-ethoxy-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methoxy]ethyl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-[4-[4-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-ethoxy-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methoxy]ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[[2-[4-[4-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-ethoxy-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methoxy]ethyl]-N-methylcarbamate (CID 167421228) is tert-butyl N-[2-[[2-[4-[4-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-ethoxy-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methoxy]ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-[4-[4-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-ethoxy-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methoxy]ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[[2-[4-[4-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-ethoxy-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methoxy]ethyl]-N-methylcarbamate is CCOc1cc(-c2ccc(C#N)cc2-c2nncn2C)cc(N2Cc3c(cc(COCCN(C)C(=O)OC(C)(C)C)cc3C(F)(F)F)C2=O)n1.
What is the InChIKey of tert-butyl N-[2-[[2-[4-[4-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-ethoxy-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methoxy]ethyl]-N-methylcarbamate?
The InChIKey is MBXZOGMQUZXBKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36F3N7O5/c1-7-49-30-16-23(24-9-8-21(17-39)12-25(24)31-42-40-20-44(31)6)15-29(41-30)45-18-27-26(32(45)46)13-22(14-28(27)35(36,37)38)19-48-11-10-43(5)33(47)50-34(2,3)4/h8-9,12-16,20H,7,10-11,18-19H2,1-6H3.
What are the key properties of tert-butyl N-[2-[[2-[4-[4-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-ethoxy-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methoxy]ethyl]-N-methylcarbamate?
tert-butyl N-[2-[[2-[4-[4-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-ethoxy-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methoxy]ethyl]-N-methylcarbamate has a molecular weight of 691.71 g/mol, XLogP of 6.38, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[2-[4-[4-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-ethoxy-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methoxy]ethyl]-N-methylcarbamate is sourced from PubChem (CID 167421228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).