[3-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-thiophen-2-ylmethanone

C20H18FN3OS — CID 53137681

IUPAC[3-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CCCC(c2ccnc(-c3ccc(F)cc3)n2)C1
InChIInChI=1S/C20H18FN3OS/c21-16-7-5-14(6-8-16)19-22-10-9-17(23-19)15-3-1-11-24(13-15)20(25)18-4-2-12-26-18/h2,4-10,12,15H,1,3,11,13H2
InChIKeyXJTVKKGJPVVTTO-UHFFFAOYSA-N
MW367.45 g/mol
LogP4.36
Rot. Bonds3

About [3-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-thiophen-2-ylmethanone

[3-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-thiophen-2-ylmethanone (PubChem CID 53137681) has the molecular formula C20H18FN3OS and a molecular weight of 367.45 g/mol. Its IUPAC name is [3-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[3-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-thiophen-2-ylmethanone
PubChem CID53137681
Molecular FormulaC20H18FN3OS
Molecular Weight367.45 g/mol
Exact Mass367.12
IUPAC Name[3-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CCCC(c2ccnc(-c3ccc(F)cc3)n2)C1
InChIInChI=1S/C20H18FN3OS/c21-16-7-5-14(6-8-16)19-22-10-9-17(23-19)15-3-1-11-24(13-15)20(25)18-4-2-12-26-18/h2,4-10,12,15H,1,3,11,13H2
InChIKeyXJTVKKGJPVVTTO-UHFFFAOYSA-N
XLogP4.36
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [3-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-thiophen-2-ylmethanone (CID 53137681) is [3-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [3-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [3-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-thiophen-2-ylmethanone is O=C(c1cccs1)N1CCCC(c2ccnc(-c3ccc(F)cc3)n2)C1.
What is the InChIKey of [3-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is XJTVKKGJPVVTTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3OS/c21-16-7-5-14(6-8-16)19-22-10-9-17(23-19)15-3-1-11-24(13-15)20(25)18-4-2-12-26-18/h2,4-10,12,15H,1,3,11,13H2.
What are the key properties of [3-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-thiophen-2-ylmethanone?
[3-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-thiophen-2-ylmethanone has a molecular weight of 367.45 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 53137681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).