[3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-(4-fluorophenyl)methanone

C22H20F2N4O — CID 53140078

IUPAC[3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-(4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1)N1CCCC(c2ccnc(Nc3cccc(F)c3)n2)C1
InChIInChI=1S/C22H20F2N4O/c23-17-8-6-15(7-9-17)21(29)28-12-2-3-16(14-28)20-10-11-25-22(27-20)26-19-5-1-4-18(24)13-19/h1,4-11,13,16H,2-3,12,14H2,(H,25,26,27)
InChIKeyCDPVAWQCRTVPAL-UHFFFAOYSA-N
MW394.43 g/mol
LogP4.52
Rot. Bonds4

About [3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-(4-fluorophenyl)methanone

[3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-(4-fluorophenyl)methanone (PubChem CID 53140078) has the molecular formula C22H20F2N4O and a molecular weight of 394.43 g/mol. Its IUPAC name is [3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-(4-fluorophenyl)methanone
PubChem CID53140078
Molecular FormulaC22H20F2N4O
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name[3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-(4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1)N1CCCC(c2ccnc(Nc3cccc(F)c3)n2)C1
InChIInChI=1S/C22H20F2N4O/c23-17-8-6-15(7-9-17)21(29)28-12-2-3-16(14-28)20-10-11-25-22(27-20)26-19-5-1-4-18(24)13-19/h1,4-11,13,16H,2-3,12,14H2,(H,25,26,27)
InChIKeyCDPVAWQCRTVPAL-UHFFFAOYSA-N
XLogP4.52
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-(4-fluorophenyl)methanone (CID 53140078) is [3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-(4-fluorophenyl)methanone is O=C(c1ccc(F)cc1)N1CCCC(c2ccnc(Nc3cccc(F)c3)n2)C1.
What is the InChIKey of [3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-(4-fluorophenyl)methanone?
The InChIKey is CDPVAWQCRTVPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N4O/c23-17-8-6-15(7-9-17)21(29)28-12-2-3-16(14-28)20-10-11-25-22(27-20)26-19-5-1-4-18(24)13-19/h1,4-11,13,16H,2-3,12,14H2,(H,25,26,27).
What are the key properties of [3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-(4-fluorophenyl)methanone?
[3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-(4-fluorophenyl)methanone has a molecular weight of 394.43 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 53140078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).