N-tert-butyl-2-[[2-(3,4-difluorophenyl)phenyl]methyl]-5-hydroxy-4-methyl-3-oxo-1H-isoindole-1-carboxamide

C27H26F2N2O3 — CID 68773430

IUPACN-tert-butyl-2-[[2-(3,4-difluorophenyl)phenyl]methyl]-5-hydroxy-4-methyl-3-oxo-1H-isoindole-1-carboxamide
SMILESCc1c(O)ccc2c1C(=O)N(Cc1ccccc1-c1ccc(F)c(F)c1)C2C(=O)NC(C)(C)C
InChIInChI=1S/C27H26F2N2O3/c1-15-22(32)12-10-19-23(15)26(34)31(24(19)25(33)30-27(2,3)4)14-17-7-5-6-8-18(17)16-9-11-20(28)21(29)13-16/h5-13,24,32H,14H2,1-4H3,(H,30,33)
InChIKeyWNFIGYDPTBWKNC-UHFFFAOYSA-N
MW464.51 g/mol
LogP5.26
Rot. Bonds4

About N-tert-butyl-2-[[2-(3,4-difluorophenyl)phenyl]methyl]-5-hydroxy-4-methyl-3-oxo-1H-isoindole-1-carboxamide

N-tert-butyl-2-[[2-(3,4-difluorophenyl)phenyl]methyl]-5-hydroxy-4-methyl-3-oxo-1H-isoindole-1-carboxamide (PubChem CID 68773430) has the molecular formula C27H26F2N2O3 and a molecular weight of 464.51 g/mol. Its IUPAC name is N-tert-butyl-2-[[2-(3,4-difluorophenyl)phenyl]methyl]-5-hydroxy-4-methyl-3-oxo-1H-isoindole-1-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[2-(3,4-difluorophenyl)phenyl]methyl]-5-hydroxy-4-methyl-3-oxo-1H-isoindole-1-carboxamide
PubChem CID68773430
Molecular FormulaC27H26F2N2O3
Molecular Weight464.51 g/mol
Exact Mass464.19
IUPAC NameN-tert-butyl-2-[[2-(3,4-difluorophenyl)phenyl]methyl]-5-hydroxy-4-methyl-3-oxo-1H-isoindole-1-carboxamide
SMILESCc1c(O)ccc2c1C(=O)N(Cc1ccccc1-c1ccc(F)c(F)c1)C2C(=O)NC(C)(C)C
InChIInChI=1S/C27H26F2N2O3/c1-15-22(32)12-10-19-23(15)26(34)31(24(19)25(33)30-27(2,3)4)14-17-7-5-6-8-18(17)16-9-11-20(28)21(29)13-16/h5-13,24,32H,14H2,1-4H3,(H,30,33)
InChIKeyWNFIGYDPTBWKNC-UHFFFAOYSA-N
XLogP5.26
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.51
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[2-(3,4-difluorophenyl)phenyl]methyl]-5-hydroxy-4-methyl-3-oxo-1H-isoindole-1-carboxamide?
The IUPAC name of N-tert-butyl-2-[[2-(3,4-difluorophenyl)phenyl]methyl]-5-hydroxy-4-methyl-3-oxo-1H-isoindole-1-carboxamide (CID 68773430) is N-tert-butyl-2-[[2-(3,4-difluorophenyl)phenyl]methyl]-5-hydroxy-4-methyl-3-oxo-1H-isoindole-1-carboxamide.
What is the SMILES notation for N-tert-butyl-2-[[2-(3,4-difluorophenyl)phenyl]methyl]-5-hydroxy-4-methyl-3-oxo-1H-isoindole-1-carboxamide?
The canonical SMILES for N-tert-butyl-2-[[2-(3,4-difluorophenyl)phenyl]methyl]-5-hydroxy-4-methyl-3-oxo-1H-isoindole-1-carboxamide is Cc1c(O)ccc2c1C(=O)N(Cc1ccccc1-c1ccc(F)c(F)c1)C2C(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-2-[[2-(3,4-difluorophenyl)phenyl]methyl]-5-hydroxy-4-methyl-3-oxo-1H-isoindole-1-carboxamide?
The InChIKey is WNFIGYDPTBWKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N2O3/c1-15-22(32)12-10-19-23(15)26(34)31(24(19)25(33)30-27(2,3)4)14-17-7-5-6-8-18(17)16-9-11-20(28)21(29)13-16/h5-13,24,32H,14H2,1-4H3,(H,30,33).
What are the key properties of N-tert-butyl-2-[[2-(3,4-difluorophenyl)phenyl]methyl]-5-hydroxy-4-methyl-3-oxo-1H-isoindole-1-carboxamide?
N-tert-butyl-2-[[2-(3,4-difluorophenyl)phenyl]methyl]-5-hydroxy-4-methyl-3-oxo-1H-isoindole-1-carboxamide has a molecular weight of 464.51 g/mol, XLogP of 5.26, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[2-(3,4-difluorophenyl)phenyl]methyl]-5-hydroxy-4-methyl-3-oxo-1H-isoindole-1-carboxamide is sourced from PubChem (CID 68773430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).