tert-butyl N-[[7-(difluoromethyl)-2-[3-[3-methoxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-1H-isoindol-5-yl]methyl]-N-(1-methylcyclobutyl)carbamate

C34H41F2N5O4 — CID 171781418

IUPACtert-butyl N-[[7-(difluoromethyl)-2-[3-[3-methoxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-1H-isoindol-5-yl]methyl]-N-(1-methylcyclobutyl)carbamate
SMILESCOC1CC(c2cccc(N3Cc4c(cc(CN(C(=O)OC(C)(C)C)C5(C)CCC5)cc4C(F)F)C3=O)c2)(c2nncn2C)C1
InChIInChI=1S/C34H41F2N5O4/c1-32(2,3)45-31(43)41(33(4)11-8-12-33)18-21-13-25(28(35)36)27-19-40(29(42)26(27)14-21)23-10-7-9-22(15-23)34(16-24(17-34)44-6)30-38-37-20-39(30)5/h7,9-10,13-15,20,24,28H,8,11-12,16-19H2,1-6H3
InChIKeyGKVZVASVBCTQOW-UHFFFAOYSA-N
MW621.73 g/mol
LogP6.69
Rot. Bonds8

About tert-butyl N-[[7-(difluoromethyl)-2-[3-[3-methoxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-1H-isoindol-5-yl]methyl]-N-(1-methylcyclobutyl)carbamate

tert-butyl N-[[7-(difluoromethyl)-2-[3-[3-methoxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-1H-isoindol-5-yl]methyl]-N-(1-methylcyclobutyl)carbamate (PubChem CID 171781418) has the molecular formula C34H41F2N5O4 and a molecular weight of 621.73 g/mol. Its IUPAC name is tert-butyl N-[[7-(difluoromethyl)-2-[3-[3-methoxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-1H-isoindol-5-yl]methyl]-N-(1-methylcyclobutyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[[7-(difluoromethyl)-2-[3-[3-methoxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-1H-isoindol-5-yl]methyl]-N-(1-methylcyclobutyl)carbamate
PubChem CID171781418
Molecular FormulaC34H41F2N5O4
Molecular Weight621.73 g/mol
Exact Mass621.31
IUPAC Nametert-butyl N-[[7-(difluoromethyl)-2-[3-[3-methoxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-1H-isoindol-5-yl]methyl]-N-(1-methylcyclobutyl)carbamate
SMILESCOC1CC(c2cccc(N3Cc4c(cc(CN(C(=O)OC(C)(C)C)C5(C)CCC5)cc4C(F)F)C3=O)c2)(c2nncn2C)C1
InChIInChI=1S/C34H41F2N5O4/c1-32(2,3)45-31(43)41(33(4)11-8-12-33)18-21-13-25(28(35)36)27-19-40(29(42)26(27)14-21)23-10-7-9-22(15-23)34(16-24(17-34)44-6)30-38-37-20-39(30)5/h7,9-10,13-15,20,24,28H,8,11-12,16-19H2,1-6H3
InChIKeyGKVZVASVBCTQOW-UHFFFAOYSA-N
XLogP6.69
TPSA89.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.73
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[[7-(difluoromethyl)-2-[3-[3-methoxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-1H-isoindol-5-yl]methyl]-N-(1-methylcyclobutyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[7-(difluoromethyl)-2-[3-[3-methoxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-1H-isoindol-5-yl]methyl]-N-(1-methylcyclobutyl)carbamate?
The IUPAC name of tert-butyl N-[[7-(difluoromethyl)-2-[3-[3-methoxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-1H-isoindol-5-yl]methyl]-N-(1-methylcyclobutyl)carbamate (CID 171781418) is tert-butyl N-[[7-(difluoromethyl)-2-[3-[3-methoxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-1H-isoindol-5-yl]methyl]-N-(1-methylcyclobutyl)carbamate.
What is the SMILES notation for tert-butyl N-[[7-(difluoromethyl)-2-[3-[3-methoxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-1H-isoindol-5-yl]methyl]-N-(1-methylcyclobutyl)carbamate?
The canonical SMILES for tert-butyl N-[[7-(difluoromethyl)-2-[3-[3-methoxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-1H-isoindol-5-yl]methyl]-N-(1-methylcyclobutyl)carbamate is COC1CC(c2cccc(N3Cc4c(cc(CN(C(=O)OC(C)(C)C)C5(C)CCC5)cc4C(F)F)C3=O)c2)(c2nncn2C)C1.
What is the InChIKey of tert-butyl N-[[7-(difluoromethyl)-2-[3-[3-methoxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-1H-isoindol-5-yl]methyl]-N-(1-methylcyclobutyl)carbamate?
The InChIKey is GKVZVASVBCTQOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41F2N5O4/c1-32(2,3)45-31(43)41(33(4)11-8-12-33)18-21-13-25(28(35)36)27-19-40(29(42)26(27)14-21)23-10-7-9-22(15-23)34(16-24(17-34)44-6)30-38-37-20-39(30)5/h7,9-10,13-15,20,24,28H,8,11-12,16-19H2,1-6H3.
What are the key properties of tert-butyl N-[[7-(difluoromethyl)-2-[3-[3-methoxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-1H-isoindol-5-yl]methyl]-N-(1-methylcyclobutyl)carbamate?
tert-butyl N-[[7-(difluoromethyl)-2-[3-[3-methoxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-1H-isoindol-5-yl]methyl]-N-(1-methylcyclobutyl)carbamate has a molecular weight of 621.73 g/mol, XLogP of 6.69, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[7-(difluoromethyl)-2-[3-[3-methoxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-1H-isoindol-5-yl]methyl]-N-(1-methylcyclobutyl)carbamate is sourced from PubChem (CID 171781418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).