3-(3-chloro-4-fluorophenyl)-1-[3-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]propan-1-one

C18H18ClF2N3O2 — CID 122267241

IUPAC3-(3-chloro-4-fluorophenyl)-1-[3-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]propan-1-one
SMILESO=C(CCc1ccc(F)c(Cl)c1)N1CCCC(Oc2ncc(F)cn2)C1
InChIInChI=1S/C18H18ClF2N3O2/c19-15-8-12(3-5-16(15)21)4-6-17(25)24-7-1-2-14(11-24)26-18-22-9-13(20)10-23-18/h3,5,8-10,14H,1-2,4,6-7,11H2
InChIKeyHWQNBEQINSQRBP-UHFFFAOYSA-N
MW381.81 g/mol
LogP3.41
Rot. Bonds5

About 3-(3-chloro-4-fluorophenyl)-1-[3-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]propan-1-one

3-(3-chloro-4-fluorophenyl)-1-[3-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]propan-1-one (PubChem CID 122267241) has the molecular formula C18H18ClF2N3O2 and a molecular weight of 381.81 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-1-[3-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-1-[3-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]propan-1-one
PubChem CID122267241
Molecular FormulaC18H18ClF2N3O2
Molecular Weight381.81 g/mol
Exact Mass381.11
IUPAC Name3-(3-chloro-4-fluorophenyl)-1-[3-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]propan-1-one
SMILESO=C(CCc1ccc(F)c(Cl)c1)N1CCCC(Oc2ncc(F)cn2)C1
InChIInChI=1S/C18H18ClF2N3O2/c19-15-8-12(3-5-16(15)21)4-6-17(25)24-7-1-2-14(11-24)26-18-22-9-13(20)10-23-18/h3,5,8-10,14H,1-2,4,6-7,11H2
InChIKeyHWQNBEQINSQRBP-UHFFFAOYSA-N
XLogP3.41
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.81
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]-3-(3-chlorophenyl)propan-1-one
CID 122259026
3-chloro-1-[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]propan-1-one
CID 122259293
2-cyclopropyl-1-[3-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]ethanone
CID 122258510
N-(4-chlorophenyl)-3-(5-fluoropyrimidin-2-yl)oxypiperidine-1-carboxamide
CID 122258569
2-(4-tert-butylphenyl)-1-[3-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]ethanone
CID 122267235
2-cyclohexyl-1-[3-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]ethanone
CID 122258293
[1-(4-chlorophenyl)cyclopentyl]-[3-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]methanone
CID 122258384
N-(2-chlorophenyl)-3-(5-fluoropyrimidin-2-yl)oxypiperidine-1-carboxamide
CID 122258586
(2-fluorophenyl)-[3-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]methanone
CID 122258327
1-[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one
CID 122259514
[3-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-(1,2-oxazol-5-yl)methanone
CID 122160225
1-[3-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-2-methylpropan-1-one
CID 122258285

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-[3-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]propan-1-one?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-[3-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]propan-1-one (CID 122267241) is 3-(3-chloro-4-fluorophenyl)-1-[3-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-1-[3-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-1-[3-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]propan-1-one is O=C(CCc1ccc(F)c(Cl)c1)N1CCCC(Oc2ncc(F)cn2)C1.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-1-[3-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]propan-1-one?
The InChIKey is HWQNBEQINSQRBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF2N3O2/c19-15-8-12(3-5-16(15)21)4-6-17(25)24-7-1-2-14(11-24)26-18-22-9-13(20)10-23-18/h3,5,8-10,14H,1-2,4,6-7,11H2.
What are the key properties of 3-(3-chloro-4-fluorophenyl)-1-[3-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]propan-1-one?
3-(3-chloro-4-fluorophenyl)-1-[3-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]propan-1-one has a molecular weight of 381.81 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)-1-[3-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]propan-1-one is sourced from PubChem (CID 122267241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).