1-[4-[(5-chloropyrimidin-2-yl)-methylamino]piperidin-1-yl]-2-(2,4-difluorophenyl)ethanone

C18H19ClF2N4O — CID 155800879

IUPAC1-[4-[(5-chloropyrimidin-2-yl)-methylamino]piperidin-1-yl]-2-(2,4-difluorophenyl)ethanone
SMILESCN(c1ncc(Cl)cn1)C1CCN(C(=O)Cc2ccc(F)cc2F)CC1
InChIInChI=1S/C18H19ClF2N4O/c1-24(18-22-10-13(19)11-23-18)15-4-6-25(7-5-15)17(26)8-12-2-3-14(20)9-16(12)21/h2-3,9-11,15H,4-8H2,1H3
InChIKeyTYLSPFRBEPBURS-UHFFFAOYSA-N
MW380.83 g/mol
LogP3.08
Rot. Bonds4

About 1-[4-[(5-chloropyrimidin-2-yl)-methylamino]piperidin-1-yl]-2-(2,4-difluorophenyl)ethanone

1-[4-[(5-chloropyrimidin-2-yl)-methylamino]piperidin-1-yl]-2-(2,4-difluorophenyl)ethanone (PubChem CID 155800879) has the molecular formula C18H19ClF2N4O and a molecular weight of 380.83 g/mol. Its IUPAC name is 1-[4-[(5-chloropyrimidin-2-yl)-methylamino]piperidin-1-yl]-2-(2,4-difluorophenyl)ethanone.

Molecular Properties

Compound Name1-[4-[(5-chloropyrimidin-2-yl)-methylamino]piperidin-1-yl]-2-(2,4-difluorophenyl)ethanone
PubChem CID155800879
Molecular FormulaC18H19ClF2N4O
Molecular Weight380.83 g/mol
Exact Mass380.12
IUPAC Name1-[4-[(5-chloropyrimidin-2-yl)-methylamino]piperidin-1-yl]-2-(2,4-difluorophenyl)ethanone
SMILESCN(c1ncc(Cl)cn1)C1CCN(C(=O)Cc2ccc(F)cc2F)CC1
InChIInChI=1S/C18H19ClF2N4O/c1-24(18-22-10-13(19)11-23-18)15-4-6-25(7-5-15)17(26)8-12-2-3-14(20)9-16(12)21/h2-3,9-11,15H,4-8H2,1H3
InChIKeyTYLSPFRBEPBURS-UHFFFAOYSA-N
XLogP3.08
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.83
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5-chloropyrimidin-2-yl)-methylamino]piperidin-1-yl]-2-(2,4-difluorophenyl)ethanone?
The IUPAC name of 1-[4-[(5-chloropyrimidin-2-yl)-methylamino]piperidin-1-yl]-2-(2,4-difluorophenyl)ethanone (CID 155800879) is 1-[4-[(5-chloropyrimidin-2-yl)-methylamino]piperidin-1-yl]-2-(2,4-difluorophenyl)ethanone.
What is the SMILES notation for 1-[4-[(5-chloropyrimidin-2-yl)-methylamino]piperidin-1-yl]-2-(2,4-difluorophenyl)ethanone?
The canonical SMILES for 1-[4-[(5-chloropyrimidin-2-yl)-methylamino]piperidin-1-yl]-2-(2,4-difluorophenyl)ethanone is CN(c1ncc(Cl)cn1)C1CCN(C(=O)Cc2ccc(F)cc2F)CC1.
What is the InChIKey of 1-[4-[(5-chloropyrimidin-2-yl)-methylamino]piperidin-1-yl]-2-(2,4-difluorophenyl)ethanone?
The InChIKey is TYLSPFRBEPBURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClF2N4O/c1-24(18-22-10-13(19)11-23-18)15-4-6-25(7-5-15)17(26)8-12-2-3-14(20)9-16(12)21/h2-3,9-11,15H,4-8H2,1H3.
What are the key properties of 1-[4-[(5-chloropyrimidin-2-yl)-methylamino]piperidin-1-yl]-2-(2,4-difluorophenyl)ethanone?
1-[4-[(5-chloropyrimidin-2-yl)-methylamino]piperidin-1-yl]-2-(2,4-difluorophenyl)ethanone has a molecular weight of 380.83 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5-chloropyrimidin-2-yl)-methylamino]piperidin-1-yl]-2-(2,4-difluorophenyl)ethanone is sourced from PubChem (CID 155800879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).