2-[4-[[2,6-difluoro-4-[4-(2-methylpropylsulfonyl)phenyl]phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine

C28H33F2N3O3S — CID 44610260

IUPAC2-[4-[[2,6-difluoro-4-[4-(2-methylpropylsulfonyl)phenyl]phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine
SMILESCCc1cnc(N2CCC(COc3c(F)cc(-c4ccc(S(=O)(=O)CC(C)C)cc4)cc3F)CC2)nc1
InChIInChI=1S/C28H33F2N3O3S/c1-4-20-15-31-28(32-16-20)33-11-9-21(10-12-33)17-36-27-25(29)13-23(14-26(27)30)22-5-7-24(8-6-22)37(34,35)18-19(2)3/h5-8,13-16,19,21H,4,9-12,17-18H2,1-3H3
InChIKeyGHQCQGAYVUHKSA-UHFFFAOYSA-N
MW529.65 g/mol
LogP5.71
Rot. Bonds9

About 2-[4-[[2,6-difluoro-4-[4-(2-methylpropylsulfonyl)phenyl]phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine

2-[4-[[2,6-difluoro-4-[4-(2-methylpropylsulfonyl)phenyl]phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine (PubChem CID 44610260) has the molecular formula C28H33F2N3O3S and a molecular weight of 529.65 g/mol. Its IUPAC name is 2-[4-[[2,6-difluoro-4-[4-(2-methylpropylsulfonyl)phenyl]phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine.

Molecular Properties

Compound Name2-[4-[[2,6-difluoro-4-[4-(2-methylpropylsulfonyl)phenyl]phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine
PubChem CID44610260
Molecular FormulaC28H33F2N3O3S
Molecular Weight529.65 g/mol
Exact Mass529.22
IUPAC Name2-[4-[[2,6-difluoro-4-[4-(2-methylpropylsulfonyl)phenyl]phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine
SMILESCCc1cnc(N2CCC(COc3c(F)cc(-c4ccc(S(=O)(=O)CC(C)C)cc4)cc3F)CC2)nc1
InChIInChI=1S/C28H33F2N3O3S/c1-4-20-15-31-28(32-16-20)33-11-9-21(10-12-33)17-36-27-25(29)13-23(14-26(27)30)22-5-7-24(8-6-22)37(34,35)18-19(2)3/h5-8,13-16,19,21H,4,9-12,17-18H2,1-3H3
InChIKeyGHQCQGAYVUHKSA-UHFFFAOYSA-N
XLogP5.71
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.65
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2,6-difluoro-4-[4-(2-methylpropylsulfonyl)phenyl]phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine?
The IUPAC name of 2-[4-[[2,6-difluoro-4-[4-(2-methylpropylsulfonyl)phenyl]phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine (CID 44610260) is 2-[4-[[2,6-difluoro-4-[4-(2-methylpropylsulfonyl)phenyl]phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine.
What is the SMILES notation for 2-[4-[[2,6-difluoro-4-[4-(2-methylpropylsulfonyl)phenyl]phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine?
The canonical SMILES for 2-[4-[[2,6-difluoro-4-[4-(2-methylpropylsulfonyl)phenyl]phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine is CCc1cnc(N2CCC(COc3c(F)cc(-c4ccc(S(=O)(=O)CC(C)C)cc4)cc3F)CC2)nc1.
What is the InChIKey of 2-[4-[[2,6-difluoro-4-[4-(2-methylpropylsulfonyl)phenyl]phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine?
The InChIKey is GHQCQGAYVUHKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F2N3O3S/c1-4-20-15-31-28(32-16-20)33-11-9-21(10-12-33)17-36-27-25(29)13-23(14-26(27)30)22-5-7-24(8-6-22)37(34,35)18-19(2)3/h5-8,13-16,19,21H,4,9-12,17-18H2,1-3H3.
What are the key properties of 2-[4-[[2,6-difluoro-4-[4-(2-methylpropylsulfonyl)phenyl]phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine?
2-[4-[[2,6-difluoro-4-[4-(2-methylpropylsulfonyl)phenyl]phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine has a molecular weight of 529.65 g/mol, XLogP of 5.71, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2,6-difluoro-4-[4-(2-methylpropylsulfonyl)phenyl]phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine is sourced from PubChem (CID 44610260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).