3-[4-[(3R)-3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]butoxy]phenyl]-3-pyridin-4-ylpropanoic acid

C27H31ClN4O3 — CID 71666921

IUPAC3-[4-[(3R)-3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]butoxy]phenyl]-3-pyridin-4-ylpropanoic acid
SMILESC[C@H](CCOc1ccc(C(CC(=O)O)c2ccncc2)cc1)C1CCN(c2ncc(Cl)cn2)CC1
InChIInChI=1S/C27H31ClN4O3/c1-19(20-8-13-32(14-9-20)27-30-17-23(28)18-31-27)10-15-35-24-4-2-21(3-5-24)25(16-26(33)34)22-6-11-29-12-7-22/h2-7,11-12,17-20,25H,8-10,13-16H2,1H3,(H,33,34)/t19-,25?/m1/s1
InChIKeyJQKDWUVTGYPAKW-OEPVSBQMSA-N
MW495.02 g/mol
LogP5.45
Rot. Bonds10

About 3-[4-[(3R)-3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]butoxy]phenyl]-3-pyridin-4-ylpropanoic acid

3-[4-[(3R)-3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]butoxy]phenyl]-3-pyridin-4-ylpropanoic acid (PubChem CID 71666921) has the molecular formula C27H31ClN4O3 and a molecular weight of 495.02 g/mol. Its IUPAC name is 3-[4-[(3R)-3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]butoxy]phenyl]-3-pyridin-4-ylpropanoic acid.

Molecular Properties

Compound Name3-[4-[(3R)-3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]butoxy]phenyl]-3-pyridin-4-ylpropanoic acid
PubChem CID71666921
Molecular FormulaC27H31ClN4O3
Molecular Weight495.02 g/mol
Exact Mass494.21
IUPAC Name3-[4-[(3R)-3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]butoxy]phenyl]-3-pyridin-4-ylpropanoic acid
SMILESC[C@H](CCOc1ccc(C(CC(=O)O)c2ccncc2)cc1)C1CCN(c2ncc(Cl)cn2)CC1
InChIInChI=1S/C27H31ClN4O3/c1-19(20-8-13-32(14-9-20)27-30-17-23(28)18-31-27)10-15-35-24-4-2-21(3-5-24)25(16-26(33)34)22-6-11-29-12-7-22/h2-7,11-12,17-20,25H,8-10,13-16H2,1H3,(H,33,34)/t19-,25?/m1/s1
InChIKeyJQKDWUVTGYPAKW-OEPVSBQMSA-N
XLogP5.45
TPSA88.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.02
LogP ≤ 55.45
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]phenyl]-3-pyridin-4-ylpropanoic acid?
The IUPAC name of 3-[4-[(3R)-3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]butoxy]phenyl]-3-pyridin-4-ylpropanoic acid (CID 71666921) is 3-[4-[(3R)-3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]butoxy]phenyl]-3-pyridin-4-ylpropanoic acid.
What is the SMILES notation for 3-[4-[(3R)-3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]butoxy]phenyl]-3-pyridin-4-ylpropanoic acid?
The canonical SMILES for 3-[4-[(3R)-3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]butoxy]phenyl]-3-pyridin-4-ylpropanoic acid is C[C@H](CCOc1ccc(C(CC(=O)O)c2ccncc2)cc1)C1CCN(c2ncc(Cl)cn2)CC1.
What is the InChIKey of 3-[4-[(3R)-3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]butoxy]phenyl]-3-pyridin-4-ylpropanoic acid?
The InChIKey is JQKDWUVTGYPAKW-OEPVSBQMSA-N. The full InChI is InChI=1S/C27H31ClN4O3/c1-19(20-8-13-32(14-9-20)27-30-17-23(28)18-31-27)10-15-35-24-4-2-21(3-5-24)25(16-26(33)34)22-6-11-29-12-7-22/h2-7,11-12,17-20,25H,8-10,13-16H2,1H3,(H,33,34)/t19-,25?/m1/s1.
What are the key properties of 3-[4-[(3R)-3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]butoxy]phenyl]-3-pyridin-4-ylpropanoic acid?
3-[4-[(3R)-3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]butoxy]phenyl]-3-pyridin-4-ylpropanoic acid has a molecular weight of 495.02 g/mol, XLogP of 5.45, 10 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]phenyl]-3-pyridin-4-ylpropanoic acid is sourced from PubChem (CID 71666921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).