2-[1-[2,6-difluoro-4-(4-propan-2-yloxypyrimidin-2-yl)phenyl]piperidin-4-yl]acetic acid

C20H23F2N3O3 — CID 121446524

IUPAC2-[1-[2,6-difluoro-4-(4-propan-2-yloxypyrimidin-2-yl)phenyl]piperidin-4-yl]acetic acid
SMILESCC(C)Oc1ccnc(-c2cc(F)c(N3CCC(CC(=O)O)CC3)c(F)c2)n1
InChIInChI=1S/C20H23F2N3O3/c1-12(2)28-17-3-6-23-20(24-17)14-10-15(21)19(16(22)11-14)25-7-4-13(5-8-25)9-18(26)27/h3,6,10-13H,4-5,7-9H2,1-2H3,(H,26,27)
InChIKeyUULKAOUCRROZEB-UHFFFAOYSA-N
MW391.42 g/mol
LogP3.90
Rot. Bonds6

About 2-[1-[2,6-difluoro-4-(4-propan-2-yloxypyrimidin-2-yl)phenyl]piperidin-4-yl]acetic acid

2-[1-[2,6-difluoro-4-(4-propan-2-yloxypyrimidin-2-yl)phenyl]piperidin-4-yl]acetic acid (PubChem CID 121446524) has the molecular formula C20H23F2N3O3 and a molecular weight of 391.42 g/mol. Its IUPAC name is 2-[1-[2,6-difluoro-4-(4-propan-2-yloxypyrimidin-2-yl)phenyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2,6-difluoro-4-(4-propan-2-yloxypyrimidin-2-yl)phenyl]piperidin-4-yl]acetic acid
PubChem CID121446524
Molecular FormulaC20H23F2N3O3
Molecular Weight391.42 g/mol
Exact Mass391.17
IUPAC Name2-[1-[2,6-difluoro-4-(4-propan-2-yloxypyrimidin-2-yl)phenyl]piperidin-4-yl]acetic acid
SMILESCC(C)Oc1ccnc(-c2cc(F)c(N3CCC(CC(=O)O)CC3)c(F)c2)n1
InChIInChI=1S/C20H23F2N3O3/c1-12(2)28-17-3-6-23-20(24-17)14-10-15(21)19(16(22)11-14)25-7-4-13(5-8-25)9-18(26)27/h3,6,10-13H,4-5,7-9H2,1-2H3,(H,26,27)
InChIKeyUULKAOUCRROZEB-UHFFFAOYSA-N
XLogP3.90
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2,6-difluoro-4-(4-propan-2-yloxypyrimidin-2-yl)phenyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[2,6-difluoro-4-(4-propan-2-yloxypyrimidin-2-yl)phenyl]piperidin-4-yl]acetic acid (CID 121446524) is 2-[1-[2,6-difluoro-4-(4-propan-2-yloxypyrimidin-2-yl)phenyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[2,6-difluoro-4-(4-propan-2-yloxypyrimidin-2-yl)phenyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[2,6-difluoro-4-(4-propan-2-yloxypyrimidin-2-yl)phenyl]piperidin-4-yl]acetic acid is CC(C)Oc1ccnc(-c2cc(F)c(N3CCC(CC(=O)O)CC3)c(F)c2)n1.
What is the InChIKey of 2-[1-[2,6-difluoro-4-(4-propan-2-yloxypyrimidin-2-yl)phenyl]piperidin-4-yl]acetic acid?
The InChIKey is UULKAOUCRROZEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N3O3/c1-12(2)28-17-3-6-23-20(24-17)14-10-15(21)19(16(22)11-14)25-7-4-13(5-8-25)9-18(26)27/h3,6,10-13H,4-5,7-9H2,1-2H3,(H,26,27).
What are the key properties of 2-[1-[2,6-difluoro-4-(4-propan-2-yloxypyrimidin-2-yl)phenyl]piperidin-4-yl]acetic acid?
2-[1-[2,6-difluoro-4-(4-propan-2-yloxypyrimidin-2-yl)phenyl]piperidin-4-yl]acetic acid has a molecular weight of 391.42 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2,6-difluoro-4-(4-propan-2-yloxypyrimidin-2-yl)phenyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 121446524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).