N-tert-butyl-5-(difluoromethoxy)-4-methyl-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindole-1-carboxamide

C28H28F2N2O3 — CID 24968454

IUPACN-tert-butyl-5-(difluoromethoxy)-4-methyl-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindole-1-carboxamide
SMILESCc1c(OC(F)F)ccc2c1C(=O)N(Cc1ccccc1-c1ccccc1)C2C(=O)NC(C)(C)C
InChIInChI=1S/C28H28F2N2O3/c1-17-22(35-27(29)30)15-14-21-23(17)26(34)32(24(21)25(33)31-28(2,3)4)16-19-12-8-9-13-20(19)18-10-6-5-7-11-18/h5-15,24,27H,16H2,1-4H3,(H,31,33)
InChIKeyGHSVNXWCDZYCCB-UHFFFAOYSA-N
MW478.54 g/mol
LogP5.88
Rot. Bonds6

About N-tert-butyl-5-(difluoromethoxy)-4-methyl-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindole-1-carboxamide

N-tert-butyl-5-(difluoromethoxy)-4-methyl-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindole-1-carboxamide (PubChem CID 24968454) has the molecular formula C28H28F2N2O3 and a molecular weight of 478.54 g/mol. Its IUPAC name is N-tert-butyl-5-(difluoromethoxy)-4-methyl-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindole-1-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-5-(difluoromethoxy)-4-methyl-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindole-1-carboxamide
PubChem CID24968454
Molecular FormulaC28H28F2N2O3
Molecular Weight478.54 g/mol
Exact Mass478.21
IUPAC NameN-tert-butyl-5-(difluoromethoxy)-4-methyl-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindole-1-carboxamide
SMILESCc1c(OC(F)F)ccc2c1C(=O)N(Cc1ccccc1-c1ccccc1)C2C(=O)NC(C)(C)C
InChIInChI=1S/C28H28F2N2O3/c1-17-22(35-27(29)30)15-14-21-23(17)26(34)32(24(21)25(33)31-28(2,3)4)16-19-12-8-9-13-20(19)18-10-6-5-7-11-18/h5-15,24,27H,16H2,1-4H3,(H,31,33)
InChIKeyGHSVNXWCDZYCCB-UHFFFAOYSA-N
XLogP5.88
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.54
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-5-(difluoromethoxy)-4-methyl-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindole-1-carboxamide?
The IUPAC name of N-tert-butyl-5-(difluoromethoxy)-4-methyl-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindole-1-carboxamide (CID 24968454) is N-tert-butyl-5-(difluoromethoxy)-4-methyl-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindole-1-carboxamide.
What is the SMILES notation for N-tert-butyl-5-(difluoromethoxy)-4-methyl-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindole-1-carboxamide?
The canonical SMILES for N-tert-butyl-5-(difluoromethoxy)-4-methyl-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindole-1-carboxamide is Cc1c(OC(F)F)ccc2c1C(=O)N(Cc1ccccc1-c1ccccc1)C2C(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-5-(difluoromethoxy)-4-methyl-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindole-1-carboxamide?
The InChIKey is GHSVNXWCDZYCCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N2O3/c1-17-22(35-27(29)30)15-14-21-23(17)26(34)32(24(21)25(33)31-28(2,3)4)16-19-12-8-9-13-20(19)18-10-6-5-7-11-18/h5-15,24,27H,16H2,1-4H3,(H,31,33).
What are the key properties of N-tert-butyl-5-(difluoromethoxy)-4-methyl-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindole-1-carboxamide?
N-tert-butyl-5-(difluoromethoxy)-4-methyl-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindole-1-carboxamide has a molecular weight of 478.54 g/mol, XLogP of 5.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-5-(difluoromethoxy)-4-methyl-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindole-1-carboxamide is sourced from PubChem (CID 24968454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).