2-[4-[2-[(4-ethylsulfonyl-2-fluorophenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-5-(methoxymethyl)pyrimidine

C24H32FN3O4S — CID 78012912

IUPAC2-[4-[2-[(4-ethylsulfonyl-2-fluorophenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-5-(methoxymethyl)pyrimidine
SMILESCCS(=O)(=O)c1ccc(COCC2CC2C2CCN(c3ncc(COC)cn3)CC2)c(F)c1
InChIInChI=1S/C24H32FN3O4S/c1-3-33(29,30)21-5-4-19(23(25)11-21)15-32-16-20-10-22(20)18-6-8-28(9-7-18)24-26-12-17(13-27-24)14-31-2/h4-5,11-13,18,20,22H,3,6-10,14-16H2,1-2H3
InChIKeyCSGBBNSZGZUUSJ-UHFFFAOYSA-N
MW477.60 g/mol
LogP3.62
Rot. Bonds10

About 2-[4-[2-[(4-ethylsulfonyl-2-fluorophenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-5-(methoxymethyl)pyrimidine

2-[4-[2-[(4-ethylsulfonyl-2-fluorophenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-5-(methoxymethyl)pyrimidine (PubChem CID 78012912) has the molecular formula C24H32FN3O4S and a molecular weight of 477.60 g/mol. Its IUPAC name is 2-[4-[2-[(4-ethylsulfonyl-2-fluorophenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-5-(methoxymethyl)pyrimidine.

Molecular Properties

Compound Name2-[4-[2-[(4-ethylsulfonyl-2-fluorophenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-5-(methoxymethyl)pyrimidine
PubChem CID78012912
Molecular FormulaC24H32FN3O4S
Molecular Weight477.60 g/mol
Exact Mass477.21
IUPAC Name2-[4-[2-[(4-ethylsulfonyl-2-fluorophenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-5-(methoxymethyl)pyrimidine
SMILESCCS(=O)(=O)c1ccc(COCC2CC2C2CCN(c3ncc(COC)cn3)CC2)c(F)c1
InChIInChI=1S/C24H32FN3O4S/c1-3-33(29,30)21-5-4-19(23(25)11-21)15-32-16-20-10-22(20)18-6-8-28(9-7-18)24-26-12-17(13-27-24)14-31-2/h4-5,11-13,18,20,22H,3,6-10,14-16H2,1-2H3
InChIKeyCSGBBNSZGZUUSJ-UHFFFAOYSA-N
XLogP3.62
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.60
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(4-ethylsulfonyl-2-fluorophenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-5-(methoxymethyl)pyrimidine?
The IUPAC name of 2-[4-[2-[(4-ethylsulfonyl-2-fluorophenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-5-(methoxymethyl)pyrimidine (CID 78012912) is 2-[4-[2-[(4-ethylsulfonyl-2-fluorophenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-5-(methoxymethyl)pyrimidine.
What is the SMILES notation for 2-[4-[2-[(4-ethylsulfonyl-2-fluorophenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-5-(methoxymethyl)pyrimidine?
The canonical SMILES for 2-[4-[2-[(4-ethylsulfonyl-2-fluorophenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-5-(methoxymethyl)pyrimidine is CCS(=O)(=O)c1ccc(COCC2CC2C2CCN(c3ncc(COC)cn3)CC2)c(F)c1.
What is the InChIKey of 2-[4-[2-[(4-ethylsulfonyl-2-fluorophenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-5-(methoxymethyl)pyrimidine?
The InChIKey is CSGBBNSZGZUUSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FN3O4S/c1-3-33(29,30)21-5-4-19(23(25)11-21)15-32-16-20-10-22(20)18-6-8-28(9-7-18)24-26-12-17(13-27-24)14-31-2/h4-5,11-13,18,20,22H,3,6-10,14-16H2,1-2H3.
What are the key properties of 2-[4-[2-[(4-ethylsulfonyl-2-fluorophenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-5-(methoxymethyl)pyrimidine?
2-[4-[2-[(4-ethylsulfonyl-2-fluorophenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-5-(methoxymethyl)pyrimidine has a molecular weight of 477.60 g/mol, XLogP of 3.62, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(4-ethylsulfonyl-2-fluorophenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-5-(methoxymethyl)pyrimidine is sourced from PubChem (CID 78012912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).