2-[6-[(3R)-3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]butoxy]-4-fluoro-2,3-dihydro-1-benzofuran-3-yl]acetic acid

C23H27ClFN3O4 — CID 71667057

IUPAC2-[6-[(3R)-3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]butoxy]-4-fluoro-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESC[C@H](CCOc1cc(F)c2c(c1)OCC2CC(=O)O)C1CCN(c2ncc(Cl)cn2)CC1
InChIInChI=1S/C23H27ClFN3O4/c1-14(15-2-5-28(6-3-15)23-26-11-17(24)12-27-23)4-7-31-18-9-19(25)22-16(8-21(29)30)13-32-20(22)10-18/h9-12,14-16H,2-8,13H2,1H3,(H,29,30)/t14-,16?/m1/s1
InChIKeyNWUWIYBLCLDHFT-IURRXHLWSA-N
MW463.94 g/mol
LogP4.54
Rot. Bonds8

About 2-[6-[(3R)-3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]butoxy]-4-fluoro-2,3-dihydro-1-benzofuran-3-yl]acetic acid

2-[6-[(3R)-3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]butoxy]-4-fluoro-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 71667057) has the molecular formula C23H27ClFN3O4 and a molecular weight of 463.94 g/mol. Its IUPAC name is 2-[6-[(3R)-3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]butoxy]-4-fluoro-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[(3R)-3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]butoxy]-4-fluoro-2,3-dihydro-1-benzofuran-3-yl]acetic acid
PubChem CID71667057
Molecular FormulaC23H27ClFN3O4
Molecular Weight463.94 g/mol
Exact Mass463.17
IUPAC Name2-[6-[(3R)-3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]butoxy]-4-fluoro-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESC[C@H](CCOc1cc(F)c2c(c1)OCC2CC(=O)O)C1CCN(c2ncc(Cl)cn2)CC1
InChIInChI=1S/C23H27ClFN3O4/c1-14(15-2-5-28(6-3-15)23-26-11-17(24)12-27-23)4-7-31-18-9-19(25)22-16(8-21(29)30)13-32-20(22)10-18/h9-12,14-16H,2-8,13H2,1H3,(H,29,30)/t14-,16?/m1/s1
InChIKeyNWUWIYBLCLDHFT-IURRXHLWSA-N
XLogP4.54
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.94
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[(3R)-3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]butoxy]-4-fluoro-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The IUPAC name of 2-[6-[(3R)-3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]butoxy]-4-fluoro-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 71667057) is 2-[6-[(3R)-3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]butoxy]-4-fluoro-2,3-dihydro-1-benzofuran-3-yl]acetic acid.
What is the SMILES notation for 2-[6-[(3R)-3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]butoxy]-4-fluoro-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The canonical SMILES for 2-[6-[(3R)-3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]butoxy]-4-fluoro-2,3-dihydro-1-benzofuran-3-yl]acetic acid is C[C@H](CCOc1cc(F)c2c(c1)OCC2CC(=O)O)C1CCN(c2ncc(Cl)cn2)CC1.
What is the InChIKey of 2-[6-[(3R)-3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]butoxy]-4-fluoro-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The InChIKey is NWUWIYBLCLDHFT-IURRXHLWSA-N. The full InChI is InChI=1S/C23H27ClFN3O4/c1-14(15-2-5-28(6-3-15)23-26-11-17(24)12-27-23)4-7-31-18-9-19(25)22-16(8-21(29)30)13-32-20(22)10-18/h9-12,14-16H,2-8,13H2,1H3,(H,29,30)/t14-,16?/m1/s1.
What are the key properties of 2-[6-[(3R)-3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]butoxy]-4-fluoro-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
2-[6-[(3R)-3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]butoxy]-4-fluoro-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 463.94 g/mol, XLogP of 4.54, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(3R)-3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]butoxy]-4-fluoro-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 71667057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).