1-(1-acetylpiperidin-4-yl)-3-[5-chloro-6-(3-fluorophenyl)-3-pyridinyl]-1-methylurea

C20H22ClFN4O2 — CID 10179396

IUPAC1-(1-acetylpiperidin-4-yl)-3-[5-chloro-6-(3-fluorophenyl)-3-pyridinyl]-1-methylurea
SMILESCC(=O)N1CCC(N(C)C(=O)Nc2cnc(-c3cccc(F)c3)c(Cl)c2)CC1
InChIInChI=1S/C20H22ClFN4O2/c1-13(27)26-8-6-17(7-9-26)25(2)20(28)24-16-11-18(21)19(23-12-16)14-4-3-5-15(22)10-14/h3-5,10-12,17H,6-9H2,1-2H3,(H,24,28)
InChIKeyWKPDLHQHOALZAS-UHFFFAOYSA-N
MW404.87 g/mol
LogP4.02
Rot. Bonds3

About 1-(1-acetylpiperidin-4-yl)-3-[5-chloro-6-(3-fluorophenyl)-3-pyridinyl]-1-methylurea

1-(1-acetylpiperidin-4-yl)-3-[5-chloro-6-(3-fluorophenyl)-3-pyridinyl]-1-methylurea (PubChem CID 10179396) has the molecular formula C20H22ClFN4O2 and a molecular weight of 404.87 g/mol. Its IUPAC name is 1-(1-acetylpiperidin-4-yl)-3-[5-chloro-6-(3-fluorophenyl)-3-pyridinyl]-1-methylurea.

Molecular Properties

Compound Name1-(1-acetylpiperidin-4-yl)-3-[5-chloro-6-(3-fluorophenyl)-3-pyridinyl]-1-methylurea
PubChem CID10179396
Molecular FormulaC20H22ClFN4O2
Molecular Weight404.87 g/mol
Exact Mass404.14
IUPAC Name1-(1-acetylpiperidin-4-yl)-3-[5-chloro-6-(3-fluorophenyl)-3-pyridinyl]-1-methylurea
SMILESCC(=O)N1CCC(N(C)C(=O)Nc2cnc(-c3cccc(F)c3)c(Cl)c2)CC1
InChIInChI=1S/C20H22ClFN4O2/c1-13(27)26-8-6-17(7-9-26)25(2)20(28)24-16-11-18(21)19(23-12-16)14-4-3-5-15(22)10-14/h3-5,10-12,17H,6-9H2,1-2H3,(H,24,28)
InChIKeyWKPDLHQHOALZAS-UHFFFAOYSA-N
XLogP4.02
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.87
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-acetylpiperidin-4-yl)-3-[5-chloro-6-(3-fluorophenyl)-3-pyridinyl]-1-methylurea?
The IUPAC name of 1-(1-acetylpiperidin-4-yl)-3-[5-chloro-6-(3-fluorophenyl)-3-pyridinyl]-1-methylurea (CID 10179396) is 1-(1-acetylpiperidin-4-yl)-3-[5-chloro-6-(3-fluorophenyl)-3-pyridinyl]-1-methylurea.
What is the SMILES notation for 1-(1-acetylpiperidin-4-yl)-3-[5-chloro-6-(3-fluorophenyl)-3-pyridinyl]-1-methylurea?
The canonical SMILES for 1-(1-acetylpiperidin-4-yl)-3-[5-chloro-6-(3-fluorophenyl)-3-pyridinyl]-1-methylurea is CC(=O)N1CCC(N(C)C(=O)Nc2cnc(-c3cccc(F)c3)c(Cl)c2)CC1.
What is the InChIKey of 1-(1-acetylpiperidin-4-yl)-3-[5-chloro-6-(3-fluorophenyl)-3-pyridinyl]-1-methylurea?
The InChIKey is WKPDLHQHOALZAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN4O2/c1-13(27)26-8-6-17(7-9-26)25(2)20(28)24-16-11-18(21)19(23-12-16)14-4-3-5-15(22)10-14/h3-5,10-12,17H,6-9H2,1-2H3,(H,24,28).
What are the key properties of 1-(1-acetylpiperidin-4-yl)-3-[5-chloro-6-(3-fluorophenyl)-3-pyridinyl]-1-methylurea?
1-(1-acetylpiperidin-4-yl)-3-[5-chloro-6-(3-fluorophenyl)-3-pyridinyl]-1-methylurea has a molecular weight of 404.87 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-acetylpiperidin-4-yl)-3-[5-chloro-6-(3-fluorophenyl)-3-pyridinyl]-1-methylurea is sourced from PubChem (CID 10179396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).