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

C21H25F2N3O2 — CID 121447328

IUPAC2-[1-[2,6-difluoro-4-[4-(2-methylpropyl)pyrimidin-2-yl]phenyl]piperidin-4-yl]acetic acid
SMILESCC(C)Cc1ccnc(-c2cc(F)c(N3CCC(CC(=O)O)CC3)c(F)c2)n1
InChIInChI=1S/C21H25F2N3O2/c1-13(2)9-16-3-6-24-21(25-16)15-11-17(22)20(18(23)12-15)26-7-4-14(5-8-26)10-19(27)28/h3,6,11-14H,4-5,7-10H2,1-2H3,(H,27,28)
InChIKeyBOJPIPOXHAYAAS-UHFFFAOYSA-N
MW389.45 g/mol
LogP4.31
Rot. Bonds6

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

2-[1-[2,6-difluoro-4-[4-(2-methylpropyl)pyrimidin-2-yl]phenyl]piperidin-4-yl]acetic acid (PubChem CID 121447328) has the molecular formula C21H25F2N3O2 and a molecular weight of 389.45 g/mol. Its IUPAC name is 2-[1-[2,6-difluoro-4-[4-(2-methylpropyl)pyrimidin-2-yl]phenyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2,6-difluoro-4-[4-(2-methylpropyl)pyrimidin-2-yl]phenyl]piperidin-4-yl]acetic acid
PubChem CID121447328
Molecular FormulaC21H25F2N3O2
Molecular Weight389.45 g/mol
Exact Mass389.19
IUPAC Name2-[1-[2,6-difluoro-4-[4-(2-methylpropyl)pyrimidin-2-yl]phenyl]piperidin-4-yl]acetic acid
SMILESCC(C)Cc1ccnc(-c2cc(F)c(N3CCC(CC(=O)O)CC3)c(F)c2)n1
InChIInChI=1S/C21H25F2N3O2/c1-13(2)9-16-3-6-24-21(25-16)15-11-17(22)20(18(23)12-15)26-7-4-14(5-8-26)10-19(27)28/h3,6,11-14H,4-5,7-10H2,1-2H3,(H,27,28)
InChIKeyBOJPIPOXHAYAAS-UHFFFAOYSA-N
XLogP4.31
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[2,6-difluoro-4-[5-fluoro-4-(2-methylpropoxy)pyrimidin-2-yl]phenyl]pyrrolidin-3-yl]acetic acid
CID 121447231
2-[1-[4-(6-cyclobutyl-2-pyridinyl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid
CID 121447437
2-[1-[4-(6-cyclopentylpyrazin-2-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid
CID 121447514
2-[1-[2,6-difluoro-4-(6-methoxypyrazin-2-yl)phenyl]piperidin-4-yl]acetic acid
CID 121447400
2-[1-[2,6-difluoro-4-[6-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]phenyl]piperidin-4-yl]acetic acid
CID 121447123
2-[1-[4-[6-(cyclopentylmethyl)pyrazin-2-yl]-2,6-difluorophenyl]piperidin-4-yl]acetic acid
CID 159744896
2-[1-[2,6-difluoro-4-[6-(1,2,2-trifluoroethoxy)-2-pyridinyl]phenyl]piperidin-4-yl]acetic acid
CID 175399779
2-[1-[4-(2-cyclobutylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid
CID 121447374
2-[1-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]acetic acid
CID 140821318
2-[1-[2,6-difluoro-4-[6-(2-methylpropylamino)pyrazin-2-yl]phenyl]pyrrolidin-3-yl]acetic acid
CID 121447147
4-[4-(2-amino-2-oxoethyl)piperidin-1-yl]-3,5-difluorobenzoic acid
CID 63076686
2-[1-(6-fluoroquinolin-4-yl)piperidin-4-yl]acetic acid
CID 121318145

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2,6-difluoro-4-[4-(2-methylpropyl)pyrimidin-2-yl]phenyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[2,6-difluoro-4-[4-(2-methylpropyl)pyrimidin-2-yl]phenyl]piperidin-4-yl]acetic acid (CID 121447328) is 2-[1-[2,6-difluoro-4-[4-(2-methylpropyl)pyrimidin-2-yl]phenyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[2,6-difluoro-4-[4-(2-methylpropyl)pyrimidin-2-yl]phenyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[2,6-difluoro-4-[4-(2-methylpropyl)pyrimidin-2-yl]phenyl]piperidin-4-yl]acetic acid is CC(C)Cc1ccnc(-c2cc(F)c(N3CCC(CC(=O)O)CC3)c(F)c2)n1.
What is the InChIKey of 2-[1-[2,6-difluoro-4-[4-(2-methylpropyl)pyrimidin-2-yl]phenyl]piperidin-4-yl]acetic acid?
The InChIKey is BOJPIPOXHAYAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N3O2/c1-13(2)9-16-3-6-24-21(25-16)15-11-17(22)20(18(23)12-15)26-7-4-14(5-8-26)10-19(27)28/h3,6,11-14H,4-5,7-10H2,1-2H3,(H,27,28).
What are the key properties of 2-[1-[2,6-difluoro-4-[4-(2-methylpropyl)pyrimidin-2-yl]phenyl]piperidin-4-yl]acetic acid?
2-[1-[2,6-difluoro-4-[4-(2-methylpropyl)pyrimidin-2-yl]phenyl]piperidin-4-yl]acetic acid has a molecular weight of 389.45 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2,6-difluoro-4-[4-(2-methylpropyl)pyrimidin-2-yl]phenyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 121447328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).