3-[4-[(3R)-3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]butoxy]-2-cyanophenyl]propanoic acid

C23H27ClN4O3 — CID 71666633

IUPAC3-[4-[(3R)-3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]butoxy]-2-cyanophenyl]propanoic acid
SMILESC[C@H](CCOc1ccc(CCC(=O)O)c(C#N)c1)C1CCN(c2ncc(Cl)cn2)CC1
InChIInChI=1S/C23H27ClN4O3/c1-16(17-6-9-28(10-7-17)23-26-14-20(24)15-27-23)8-11-31-21-4-2-18(3-5-22(29)30)19(12-21)13-25/h2,4,12,14-17H,3,5-11H2,1H3,(H,29,30)/t16-/m1/s1
InChIKeyWBZTVDKRMLJDRH-MRXNPFEDSA-N
MW442.95 g/mol
LogP4.34
Rot. Bonds9

About 3-[4-[(3R)-3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]butoxy]-2-cyanophenyl]propanoic acid

3-[4-[(3R)-3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]butoxy]-2-cyanophenyl]propanoic acid (PubChem CID 71666633) has the molecular formula C23H27ClN4O3 and a molecular weight of 442.95 g/mol. Its IUPAC name is 3-[4-[(3R)-3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]butoxy]-2-cyanophenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(3R)-3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]butoxy]-2-cyanophenyl]propanoic acid
PubChem CID71666633
Molecular FormulaC23H27ClN4O3
Molecular Weight442.95 g/mol
Exact Mass442.18
IUPAC Name3-[4-[(3R)-3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]butoxy]-2-cyanophenyl]propanoic acid
SMILESC[C@H](CCOc1ccc(CCC(=O)O)c(C#N)c1)C1CCN(c2ncc(Cl)cn2)CC1
InChIInChI=1S/C23H27ClN4O3/c1-16(17-6-9-28(10-7-17)23-26-14-20(24)15-27-23)8-11-31-21-4-2-18(3-5-22(29)30)19(12-21)13-25/h2,4,12,14-17H,3,5-11H2,1H3,(H,29,30)/t16-/m1/s1
InChIKeyWBZTVDKRMLJDRH-MRXNPFEDSA-N
XLogP4.34
TPSA99.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.95
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3R)-3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]butoxy]-2-cyanophenyl]propanoic acid?
The IUPAC name of 3-[4-[(3R)-3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]butoxy]-2-cyanophenyl]propanoic acid (CID 71666633) is 3-[4-[(3R)-3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]butoxy]-2-cyanophenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(3R)-3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]butoxy]-2-cyanophenyl]propanoic acid?
The canonical SMILES for 3-[4-[(3R)-3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]butoxy]-2-cyanophenyl]propanoic acid is C[C@H](CCOc1ccc(CCC(=O)O)c(C#N)c1)C1CCN(c2ncc(Cl)cn2)CC1.
What is the InChIKey of 3-[4-[(3R)-3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]butoxy]-2-cyanophenyl]propanoic acid?
The InChIKey is WBZTVDKRMLJDRH-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H27ClN4O3/c1-16(17-6-9-28(10-7-17)23-26-14-20(24)15-27-23)8-11-31-21-4-2-18(3-5-22(29)30)19(12-21)13-25/h2,4,12,14-17H,3,5-11H2,1H3,(H,29,30)/t16-/m1/s1.
What are the key properties of 3-[4-[(3R)-3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]butoxy]-2-cyanophenyl]propanoic acid?
3-[4-[(3R)-3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]butoxy]-2-cyanophenyl]propanoic acid has a molecular weight of 442.95 g/mol, XLogP of 4.34, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3R)-3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]butoxy]-2-cyanophenyl]propanoic acid is sourced from PubChem (CID 71666633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).