1-[(3R)-3-[2-(3-chloroanilino)-5-fluoropyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one

C18H18ClFN4O2 — CID 59174676

IUPAC1-[(3R)-3-[2-(3-chloroanilino)-5-fluoropyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@@H](Oc2nc(Nc3cccc(Cl)c3)ncc2F)C1
InChIInChI=1S/C18H18ClFN4O2/c1-2-16(25)24-8-4-7-14(11-24)26-17-15(20)10-21-18(23-17)22-13-6-3-5-12(19)9-13/h2-3,5-6,9-10,14H,1,4,7-8,11H2,(H,21,22,23)/t14-/m1/s1
InChIKeyBRXMKPZBAHMBMJ-CQSZACIVSA-N
MW376.82 g/mol
LogP3.57
Rot. Bonds5

About 1-[(3R)-3-[2-(3-chloroanilino)-5-fluoropyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one

1-[(3R)-3-[2-(3-chloroanilino)-5-fluoropyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one (PubChem CID 59174676) has the molecular formula C18H18ClFN4O2 and a molecular weight of 376.82 g/mol. Its IUPAC name is 1-[(3R)-3-[2-(3-chloroanilino)-5-fluoropyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[2-(3-chloroanilino)-5-fluoropyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one
PubChem CID59174676
Molecular FormulaC18H18ClFN4O2
Molecular Weight376.82 g/mol
Exact Mass376.11
IUPAC Name1-[(3R)-3-[2-(3-chloroanilino)-5-fluoropyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@@H](Oc2nc(Nc3cccc(Cl)c3)ncc2F)C1
InChIInChI=1S/C18H18ClFN4O2/c1-2-16(25)24-8-4-7-14(11-24)26-17-15(20)10-21-18(23-17)22-13-6-3-5-12(19)9-13/h2-3,5-6,9-10,14H,1,4,7-8,11H2,(H,21,22,23)/t14-/m1/s1
InChIKeyBRXMKPZBAHMBMJ-CQSZACIVSA-N
XLogP3.57
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.82
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[2-(3-chloroanilino)-5-fluoropyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3R)-3-[2-(3-chloroanilino)-5-fluoropyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one (CID 59174676) is 1-[(3R)-3-[2-(3-chloroanilino)-5-fluoropyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3R)-3-[2-(3-chloroanilino)-5-fluoropyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R)-3-[2-(3-chloroanilino)-5-fluoropyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@@H](Oc2nc(Nc3cccc(Cl)c3)ncc2F)C1.
What is the InChIKey of 1-[(3R)-3-[2-(3-chloroanilino)-5-fluoropyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one?
The InChIKey is BRXMKPZBAHMBMJ-CQSZACIVSA-N. The full InChI is InChI=1S/C18H18ClFN4O2/c1-2-16(25)24-8-4-7-14(11-24)26-17-15(20)10-21-18(23-17)22-13-6-3-5-12(19)9-13/h2-3,5-6,9-10,14H,1,4,7-8,11H2,(H,21,22,23)/t14-/m1/s1.
What are the key properties of 1-[(3R)-3-[2-(3-chloroanilino)-5-fluoropyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one?
1-[(3R)-3-[2-(3-chloroanilino)-5-fluoropyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one has a molecular weight of 376.82 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[2-(3-chloroanilino)-5-fluoropyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 59174676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).