1-[3-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]butan-1-one

C19H22FN3O — CID 53137705

IUPAC1-[3-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCCC(c2ccnc(-c3cccc(F)c3)n2)C1
InChIInChI=1S/C19H22FN3O/c1-2-5-18(24)23-11-4-7-15(13-23)17-9-10-21-19(22-17)14-6-3-8-16(20)12-14/h3,6,8-10,12,15H,2,4-5,7,11,13H2,1H3
InChIKeySBHLRXQNLDRESH-UHFFFAOYSA-N
MW327.40 g/mol
LogP3.79
Rot. Bonds4

About 1-[3-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]butan-1-one

1-[3-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]butan-1-one (PubChem CID 53137705) has the molecular formula C19H22FN3O and a molecular weight of 327.40 g/mol. Its IUPAC name is 1-[3-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[3-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]butan-1-one
PubChem CID53137705
Molecular FormulaC19H22FN3O
Molecular Weight327.40 g/mol
Exact Mass327.17
IUPAC Name1-[3-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCCC(c2ccnc(-c3cccc(F)c3)n2)C1
InChIInChI=1S/C19H22FN3O/c1-2-5-18(24)23-11-4-7-15(13-23)17-9-10-21-19(22-17)14-6-3-8-16(20)12-14/h3,6,8-10,12,15H,2,4-5,7,11,13H2,1H3
InChIKeySBHLRXQNLDRESH-UHFFFAOYSA-N
XLogP3.79
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]butan-1-one?
The IUPAC name of 1-[3-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]butan-1-one (CID 53137705) is 1-[3-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]butan-1-one.
What is the SMILES notation for 1-[3-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]butan-1-one?
The canonical SMILES for 1-[3-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]butan-1-one is CCCC(=O)N1CCCC(c2ccnc(-c3cccc(F)c3)n2)C1.
What is the InChIKey of 1-[3-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]butan-1-one?
The InChIKey is SBHLRXQNLDRESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O/c1-2-5-18(24)23-11-4-7-15(13-23)17-9-10-21-19(22-17)14-6-3-8-16(20)12-14/h3,6,8-10,12,15H,2,4-5,7,11,13H2,1H3.
What are the key properties of 1-[3-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]butan-1-one?
1-[3-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]butan-1-one has a molecular weight of 327.40 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 53137705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).