1-[1-[(2,4-dichloropyrimidin-5-yl)methyl]piperidin-4-yl]oxy-3-fluoropropan-2-ol

C13H18Cl2FN3O2 — CID 170969749

IUPAC1-[1-[(2,4-dichloropyrimidin-5-yl)methyl]piperidin-4-yl]oxy-3-fluoropropan-2-ol
SMILESOC(CF)COC1CCN(Cc2cnc(Cl)nc2Cl)CC1
InChIInChI=1S/C13H18Cl2FN3O2/c14-12-9(6-17-13(15)18-12)7-19-3-1-11(2-4-19)21-8-10(20)5-16/h6,10-11,20H,1-5,7-8H2
InChIKeyRBZMCOUQWQKPQD-UHFFFAOYSA-N
MW338.21 g/mol
LogP2.09
Rot. Bonds6

About 1-[1-[(2,4-dichloropyrimidin-5-yl)methyl]piperidin-4-yl]oxy-3-fluoropropan-2-ol

1-[1-[(2,4-dichloropyrimidin-5-yl)methyl]piperidin-4-yl]oxy-3-fluoropropan-2-ol (PubChem CID 170969749) has the molecular formula C13H18Cl2FN3O2 and a molecular weight of 338.21 g/mol. Its IUPAC name is 1-[1-[(2,4-dichloropyrimidin-5-yl)methyl]piperidin-4-yl]oxy-3-fluoropropan-2-ol.

Molecular Properties

Compound Name1-[1-[(2,4-dichloropyrimidin-5-yl)methyl]piperidin-4-yl]oxy-3-fluoropropan-2-ol
PubChem CID170969749
Molecular FormulaC13H18Cl2FN3O2
Molecular Weight338.21 g/mol
Exact Mass337.08
IUPAC Name1-[1-[(2,4-dichloropyrimidin-5-yl)methyl]piperidin-4-yl]oxy-3-fluoropropan-2-ol
SMILESOC(CF)COC1CCN(Cc2cnc(Cl)nc2Cl)CC1
InChIInChI=1S/C13H18Cl2FN3O2/c14-12-9(6-17-13(15)18-12)7-19-3-1-11(2-4-19)21-8-10(20)5-16/h6,10-11,20H,1-5,7-8H2
InChIKeyRBZMCOUQWQKPQD-UHFFFAOYSA-N
XLogP2.09
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.21
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2,4-dichloropyrimidin-5-yl)methyl]piperidin-4-yl]oxy-3-fluoropropan-2-ol?
The IUPAC name of 1-[1-[(2,4-dichloropyrimidin-5-yl)methyl]piperidin-4-yl]oxy-3-fluoropropan-2-ol (CID 170969749) is 1-[1-[(2,4-dichloropyrimidin-5-yl)methyl]piperidin-4-yl]oxy-3-fluoropropan-2-ol.
What is the SMILES notation for 1-[1-[(2,4-dichloropyrimidin-5-yl)methyl]piperidin-4-yl]oxy-3-fluoropropan-2-ol?
The canonical SMILES for 1-[1-[(2,4-dichloropyrimidin-5-yl)methyl]piperidin-4-yl]oxy-3-fluoropropan-2-ol is OC(CF)COC1CCN(Cc2cnc(Cl)nc2Cl)CC1.
What is the InChIKey of 1-[1-[(2,4-dichloropyrimidin-5-yl)methyl]piperidin-4-yl]oxy-3-fluoropropan-2-ol?
The InChIKey is RBZMCOUQWQKPQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2FN3O2/c14-12-9(6-17-13(15)18-12)7-19-3-1-11(2-4-19)21-8-10(20)5-16/h6,10-11,20H,1-5,7-8H2.
What are the key properties of 1-[1-[(2,4-dichloropyrimidin-5-yl)methyl]piperidin-4-yl]oxy-3-fluoropropan-2-ol?
1-[1-[(2,4-dichloropyrimidin-5-yl)methyl]piperidin-4-yl]oxy-3-fluoropropan-2-ol has a molecular weight of 338.21 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2,4-dichloropyrimidin-5-yl)methyl]piperidin-4-yl]oxy-3-fluoropropan-2-ol is sourced from PubChem (CID 170969749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).