[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]piperidin-1-yl]-(4-fluorophenyl)methanone

C22H20ClFN4O — CID 54584952

IUPAC[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]piperidin-1-yl]-(4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1)N1CCC(Nc2nccc(-c3ccc(Cl)cc3)n2)CC1
InChIInChI=1S/C22H20ClFN4O/c23-17-5-1-15(2-6-17)20-9-12-25-22(27-20)26-19-10-13-28(14-11-19)21(29)16-3-7-18(24)8-4-16/h1-9,12,19H,10-11,13-14H2,(H,25,26,27)
InChIKeyATUFIYXNOZVHTF-UHFFFAOYSA-N
MW410.88 g/mol
LogP4.65
Rot. Bonds4

About [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]piperidin-1-yl]-(4-fluorophenyl)methanone

[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]piperidin-1-yl]-(4-fluorophenyl)methanone (PubChem CID 54584952) has the molecular formula C22H20ClFN4O and a molecular weight of 410.88 g/mol. Its IUPAC name is [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]piperidin-1-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]piperidin-1-yl]-(4-fluorophenyl)methanone
PubChem CID54584952
Molecular FormulaC22H20ClFN4O
Molecular Weight410.88 g/mol
Exact Mass410.13
IUPAC Name[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]piperidin-1-yl]-(4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1)N1CCC(Nc2nccc(-c3ccc(Cl)cc3)n2)CC1
InChIInChI=1S/C22H20ClFN4O/c23-17-5-1-15(2-6-17)20-9-12-25-22(27-20)26-19-10-13-28(14-11-19)21(29)16-3-7-18(24)8-4-16/h1-9,12,19H,10-11,13-14H2,(H,25,26,27)
InChIKeyATUFIYXNOZVHTF-UHFFFAOYSA-N
XLogP4.65
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.88
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]piperidin-1-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]piperidin-1-yl]-(4-fluorophenyl)methanone (CID 54584952) is [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]piperidin-1-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]piperidin-1-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]piperidin-1-yl]-(4-fluorophenyl)methanone is O=C(c1ccc(F)cc1)N1CCC(Nc2nccc(-c3ccc(Cl)cc3)n2)CC1.
What is the InChIKey of [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]piperidin-1-yl]-(4-fluorophenyl)methanone?
The InChIKey is ATUFIYXNOZVHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN4O/c23-17-5-1-15(2-6-17)20-9-12-25-22(27-20)26-19-10-13-28(14-11-19)21(29)16-3-7-18(24)8-4-16/h1-9,12,19H,10-11,13-14H2,(H,25,26,27).
What are the key properties of [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]piperidin-1-yl]-(4-fluorophenyl)methanone?
[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]piperidin-1-yl]-(4-fluorophenyl)methanone has a molecular weight of 410.88 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]piperidin-1-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 54584952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).