(2S,3R)-N-[(3-fluoro-4-piperazin-1-ylphenyl)methyl]-3-methyl-2,3-dihydro-1-benzofuran-2-carboxamide

C21H24FN3O2 — CID 124697308

IUPAC(2S,3R)-N-[(3-fluoro-4-piperazin-1-ylphenyl)methyl]-3-methyl-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESC[C@@H]1c2ccccc2O[C@@H]1C(=O)NCc1ccc(N2CCNCC2)c(F)c1
InChIInChI=1S/C21H24FN3O2/c1-14-16-4-2-3-5-19(16)27-20(14)21(26)24-13-15-6-7-18(17(22)12-15)25-10-8-23-9-11-25/h2-7,12,14,20,23H,8-11,13H2,1H3,(H,24,26)/t14-,20+/m1/s1
InChIKeyOKNYUYMITXAECS-VLIAUNLRSA-N
MW369.44 g/mol
LogP2.42
Rot. Bonds4

About (2S,3R)-N-[(3-fluoro-4-piperazin-1-ylphenyl)methyl]-3-methyl-2,3-dihydro-1-benzofuran-2-carboxamide

(2S,3R)-N-[(3-fluoro-4-piperazin-1-ylphenyl)methyl]-3-methyl-2,3-dihydro-1-benzofuran-2-carboxamide (PubChem CID 124697308) has the molecular formula C21H24FN3O2 and a molecular weight of 369.44 g/mol. Its IUPAC name is (2S,3R)-N-[(3-fluoro-4-piperazin-1-ylphenyl)methyl]-3-methyl-2,3-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(2S,3R)-N-[(3-fluoro-4-piperazin-1-ylphenyl)methyl]-3-methyl-2,3-dihydro-1-benzofuran-2-carboxamide
PubChem CID124697308
Molecular FormulaC21H24FN3O2
Molecular Weight369.44 g/mol
Exact Mass369.19
IUPAC Name(2S,3R)-N-[(3-fluoro-4-piperazin-1-ylphenyl)methyl]-3-methyl-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESC[C@@H]1c2ccccc2O[C@@H]1C(=O)NCc1ccc(N2CCNCC2)c(F)c1
InChIInChI=1S/C21H24FN3O2/c1-14-16-4-2-3-5-19(16)27-20(14)21(26)24-13-15-6-7-18(17(22)12-15)25-10-8-23-9-11-25/h2-7,12,14,20,23H,8-11,13H2,1H3,(H,24,26)/t14-,20+/m1/s1
InChIKeyOKNYUYMITXAECS-VLIAUNLRSA-N
XLogP2.42
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-[(3-fluoro-4-piperazin-1-ylphenyl)methyl]-3-methyl-2,3-dihydro-1-benzofuran-2-carboxamide?
The IUPAC name of (2S,3R)-N-[(3-fluoro-4-piperazin-1-ylphenyl)methyl]-3-methyl-2,3-dihydro-1-benzofuran-2-carboxamide (CID 124697308) is (2S,3R)-N-[(3-fluoro-4-piperazin-1-ylphenyl)methyl]-3-methyl-2,3-dihydro-1-benzofuran-2-carboxamide.
What is the SMILES notation for (2S,3R)-N-[(3-fluoro-4-piperazin-1-ylphenyl)methyl]-3-methyl-2,3-dihydro-1-benzofuran-2-carboxamide?
The canonical SMILES for (2S,3R)-N-[(3-fluoro-4-piperazin-1-ylphenyl)methyl]-3-methyl-2,3-dihydro-1-benzofuran-2-carboxamide is C[C@@H]1c2ccccc2O[C@@H]1C(=O)NCc1ccc(N2CCNCC2)c(F)c1.
What is the InChIKey of (2S,3R)-N-[(3-fluoro-4-piperazin-1-ylphenyl)methyl]-3-methyl-2,3-dihydro-1-benzofuran-2-carboxamide?
The InChIKey is OKNYUYMITXAECS-VLIAUNLRSA-N. The full InChI is InChI=1S/C21H24FN3O2/c1-14-16-4-2-3-5-19(16)27-20(14)21(26)24-13-15-6-7-18(17(22)12-15)25-10-8-23-9-11-25/h2-7,12,14,20,23H,8-11,13H2,1H3,(H,24,26)/t14-,20+/m1/s1.
What are the key properties of (2S,3R)-N-[(3-fluoro-4-piperazin-1-ylphenyl)methyl]-3-methyl-2,3-dihydro-1-benzofuran-2-carboxamide?
(2S,3R)-N-[(3-fluoro-4-piperazin-1-ylphenyl)methyl]-3-methyl-2,3-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 369.44 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N-[(3-fluoro-4-piperazin-1-ylphenyl)methyl]-3-methyl-2,3-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 124697308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).