(2S)-N-[5-[(E)-2-(4,4-difluorocyclohexyl)ethenyl]-2,3-dihydro-1-benzofuran-7-yl]-1-methyl-5-oxopyrrolidine-2-carboxamide

C22H26F2N2O3 — CID 166073859

IUPAC(2S)-N-[5-[(E)-2-(4,4-difluorocyclohexyl)ethenyl]-2,3-dihydro-1-benzofuran-7-yl]-1-methyl-5-oxopyrrolidine-2-carboxamide
SMILESCN1C(=O)CC[C@H]1C(=O)Nc1cc(/C=C/C2CCC(F)(F)CC2)cc2c1OCC2
InChIInChI=1S/C22H26F2N2O3/c1-26-18(4-5-19(26)27)21(28)25-17-13-15(12-16-8-11-29-20(16)17)3-2-14-6-9-22(23,24)10-7-14/h2-3,12-14,18H,4-11H2,1H3,(H,25,28)/b3-2+/t18-/m0/s1
InChIKeyUXEAGNYBHLSCHO-DCKQQPRJSA-N
MW404.46 g/mol
LogP4.02
Rot. Bonds4

About (2S)-N-[5-[(E)-2-(4,4-difluorocyclohexyl)ethenyl]-2,3-dihydro-1-benzofuran-7-yl]-1-methyl-5-oxopyrrolidine-2-carboxamide

(2S)-N-[5-[(E)-2-(4,4-difluorocyclohexyl)ethenyl]-2,3-dihydro-1-benzofuran-7-yl]-1-methyl-5-oxopyrrolidine-2-carboxamide (PubChem CID 166073859) has the molecular formula C22H26F2N2O3 and a molecular weight of 404.46 g/mol. Its IUPAC name is (2S)-N-[5-[(E)-2-(4,4-difluorocyclohexyl)ethenyl]-2,3-dihydro-1-benzofuran-7-yl]-1-methyl-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[5-[(E)-2-(4,4-difluorocyclohexyl)ethenyl]-2,3-dihydro-1-benzofuran-7-yl]-1-methyl-5-oxopyrrolidine-2-carboxamide
PubChem CID166073859
Molecular FormulaC22H26F2N2O3
Molecular Weight404.46 g/mol
Exact Mass404.19
IUPAC Name(2S)-N-[5-[(E)-2-(4,4-difluorocyclohexyl)ethenyl]-2,3-dihydro-1-benzofuran-7-yl]-1-methyl-5-oxopyrrolidine-2-carboxamide
SMILESCN1C(=O)CC[C@H]1C(=O)Nc1cc(/C=C/C2CCC(F)(F)CC2)cc2c1OCC2
InChIInChI=1S/C22H26F2N2O3/c1-26-18(4-5-19(26)27)21(28)25-17-13-15(12-16-8-11-29-20(16)17)3-2-14-6-9-22(23,24)10-7-14/h2-3,12-14,18H,4-11H2,1H3,(H,25,28)/b3-2+/t18-/m0/s1
InChIKeyUXEAGNYBHLSCHO-DCKQQPRJSA-N
XLogP4.02
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[5-[(E)-2-(4,4-difluorocyclohexyl)ethenyl]-2,3-dihydro-1-benzofuran-7-yl]-1-methyl-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[5-[(E)-2-(4,4-difluorocyclohexyl)ethenyl]-2,3-dihydro-1-benzofuran-7-yl]-1-methyl-5-oxopyrrolidine-2-carboxamide (CID 166073859) is (2S)-N-[5-[(E)-2-(4,4-difluorocyclohexyl)ethenyl]-2,3-dihydro-1-benzofuran-7-yl]-1-methyl-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[5-[(E)-2-(4,4-difluorocyclohexyl)ethenyl]-2,3-dihydro-1-benzofuran-7-yl]-1-methyl-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[5-[(E)-2-(4,4-difluorocyclohexyl)ethenyl]-2,3-dihydro-1-benzofuran-7-yl]-1-methyl-5-oxopyrrolidine-2-carboxamide is CN1C(=O)CC[C@H]1C(=O)Nc1cc(/C=C/C2CCC(F)(F)CC2)cc2c1OCC2.
What is the InChIKey of (2S)-N-[5-[(E)-2-(4,4-difluorocyclohexyl)ethenyl]-2,3-dihydro-1-benzofuran-7-yl]-1-methyl-5-oxopyrrolidine-2-carboxamide?
The InChIKey is UXEAGNYBHLSCHO-DCKQQPRJSA-N. The full InChI is InChI=1S/C22H26F2N2O3/c1-26-18(4-5-19(26)27)21(28)25-17-13-15(12-16-8-11-29-20(16)17)3-2-14-6-9-22(23,24)10-7-14/h2-3,12-14,18H,4-11H2,1H3,(H,25,28)/b3-2+/t18-/m0/s1.
What are the key properties of (2S)-N-[5-[(E)-2-(4,4-difluorocyclohexyl)ethenyl]-2,3-dihydro-1-benzofuran-7-yl]-1-methyl-5-oxopyrrolidine-2-carboxamide?
(2S)-N-[5-[(E)-2-(4,4-difluorocyclohexyl)ethenyl]-2,3-dihydro-1-benzofuran-7-yl]-1-methyl-5-oxopyrrolidine-2-carboxamide has a molecular weight of 404.46 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[5-[(E)-2-(4,4-difluorocyclohexyl)ethenyl]-2,3-dihydro-1-benzofuran-7-yl]-1-methyl-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 166073859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).