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

C20H18F2N2O4 — CID 166073781

IUPAC(2S)-N-[5-(3,4-difluorophenoxy)-2,3-dihydro-1-benzofuran-7-yl]-1-methyl-5-oxopyrrolidine-2-carboxamide
SMILESCN1C(=O)CC[C@H]1C(=O)Nc1cc(Oc2ccc(F)c(F)c2)cc2c1OCC2
InChIInChI=1S/C20H18F2N2O4/c1-24-17(4-5-18(24)25)20(26)23-16-10-13(8-11-6-7-27-19(11)16)28-12-2-3-14(21)15(22)9-12/h2-3,8-10,17H,4-7H2,1H3,(H,23,26)/t17-/m0/s1
InChIKeyQNMWQRMIHZQWQA-KRWDZBQOSA-N
MW388.37 g/mol
LogP3.25
Rot. Bonds4

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

(2S)-N-[5-(3,4-difluorophenoxy)-2,3-dihydro-1-benzofuran-7-yl]-1-methyl-5-oxopyrrolidine-2-carboxamide (PubChem CID 166073781) has the molecular formula C20H18F2N2O4 and a molecular weight of 388.37 g/mol. Its IUPAC name is (2S)-N-[5-(3,4-difluorophenoxy)-2,3-dihydro-1-benzofuran-7-yl]-1-methyl-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[5-(3,4-difluorophenoxy)-2,3-dihydro-1-benzofuran-7-yl]-1-methyl-5-oxopyrrolidine-2-carboxamide
PubChem CID166073781
Molecular FormulaC20H18F2N2O4
Molecular Weight388.37 g/mol
Exact Mass388.12
IUPAC Name(2S)-N-[5-(3,4-difluorophenoxy)-2,3-dihydro-1-benzofuran-7-yl]-1-methyl-5-oxopyrrolidine-2-carboxamide
SMILESCN1C(=O)CC[C@H]1C(=O)Nc1cc(Oc2ccc(F)c(F)c2)cc2c1OCC2
InChIInChI=1S/C20H18F2N2O4/c1-24-17(4-5-18(24)25)20(26)23-16-10-13(8-11-6-7-27-19(11)16)28-12-2-3-14(21)15(22)9-12/h2-3,8-10,17H,4-7H2,1H3,(H,23,26)/t17-/m0/s1
InChIKeyQNMWQRMIHZQWQA-KRWDZBQOSA-N
XLogP3.25
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.37
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[5-(3,4-difluorophenoxy)-2,3-dihydro-1-benzofuran-7-yl]-1-methyl-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[5-(3,4-difluorophenoxy)-2,3-dihydro-1-benzofuran-7-yl]-1-methyl-5-oxopyrrolidine-2-carboxamide (CID 166073781) is (2S)-N-[5-(3,4-difluorophenoxy)-2,3-dihydro-1-benzofuran-7-yl]-1-methyl-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[5-(3,4-difluorophenoxy)-2,3-dihydro-1-benzofuran-7-yl]-1-methyl-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[5-(3,4-difluorophenoxy)-2,3-dihydro-1-benzofuran-7-yl]-1-methyl-5-oxopyrrolidine-2-carboxamide is CN1C(=O)CC[C@H]1C(=O)Nc1cc(Oc2ccc(F)c(F)c2)cc2c1OCC2.
What is the InChIKey of (2S)-N-[5-(3,4-difluorophenoxy)-2,3-dihydro-1-benzofuran-7-yl]-1-methyl-5-oxopyrrolidine-2-carboxamide?
The InChIKey is QNMWQRMIHZQWQA-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H18F2N2O4/c1-24-17(4-5-18(24)25)20(26)23-16-10-13(8-11-6-7-27-19(11)16)28-12-2-3-14(21)15(22)9-12/h2-3,8-10,17H,4-7H2,1H3,(H,23,26)/t17-/m0/s1.
What are the key properties of (2S)-N-[5-(3,4-difluorophenoxy)-2,3-dihydro-1-benzofuran-7-yl]-1-methyl-5-oxopyrrolidine-2-carboxamide?
(2S)-N-[5-(3,4-difluorophenoxy)-2,3-dihydro-1-benzofuran-7-yl]-1-methyl-5-oxopyrrolidine-2-carboxamide has a molecular weight of 388.37 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[5-(3,4-difluorophenoxy)-2,3-dihydro-1-benzofuran-7-yl]-1-methyl-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 166073781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).