[4-fluoro-4-[(2,4,6-trifluorophenyl)methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone

C22H18F4N4O — CID 163385552

IUPAC[4-fluoro-4-[(2,4,6-trifluorophenyl)methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone
SMILESO=C(c1cccnc1-c1ccncn1)N1CCC(F)(Cc2c(F)cc(F)cc2F)CC1
InChIInChI=1S/C22H18F4N4O/c23-14-10-17(24)16(18(25)11-14)12-22(26)4-8-30(9-5-22)21(31)15-2-1-6-28-20(15)19-3-7-27-13-29-19/h1-3,6-7,10-11,13H,4-5,8-9,12H2
InChIKeyRCNHNIQSBPPAHL-UHFFFAOYSA-N
MW430.41 g/mol
LogP4.14
Rot. Bonds4

About [4-fluoro-4-[(2,4,6-trifluorophenyl)methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone

[4-fluoro-4-[(2,4,6-trifluorophenyl)methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone (PubChem CID 163385552) has the molecular formula C22H18F4N4O and a molecular weight of 430.41 g/mol. Its IUPAC name is [4-fluoro-4-[(2,4,6-trifluorophenyl)methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone.

Molecular Properties

Compound Name[4-fluoro-4-[(2,4,6-trifluorophenyl)methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone
PubChem CID163385552
Molecular FormulaC22H18F4N4O
Molecular Weight430.41 g/mol
Exact Mass430.14
IUPAC Name[4-fluoro-4-[(2,4,6-trifluorophenyl)methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone
SMILESO=C(c1cccnc1-c1ccncn1)N1CCC(F)(Cc2c(F)cc(F)cc2F)CC1
InChIInChI=1S/C22H18F4N4O/c23-14-10-17(24)16(18(25)11-14)12-22(26)4-8-30(9-5-22)21(31)15-2-1-6-28-20(15)19-3-7-27-13-29-19/h1-3,6-7,10-11,13H,4-5,8-9,12H2
InChIKeyRCNHNIQSBPPAHL-UHFFFAOYSA-N
XLogP4.14
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.41
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-fluoro-4-[(2,4,6-trifluorophenyl)methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-fluoro-4-[(2,4,6-trifluorophenyl)methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone?
The IUPAC name of [4-fluoro-4-[(2,4,6-trifluorophenyl)methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone (CID 163385552) is [4-fluoro-4-[(2,4,6-trifluorophenyl)methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone.
What is the SMILES notation for [4-fluoro-4-[(2,4,6-trifluorophenyl)methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone?
The canonical SMILES for [4-fluoro-4-[(2,4,6-trifluorophenyl)methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone is O=C(c1cccnc1-c1ccncn1)N1CCC(F)(Cc2c(F)cc(F)cc2F)CC1.
What is the InChIKey of [4-fluoro-4-[(2,4,6-trifluorophenyl)methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone?
The InChIKey is RCNHNIQSBPPAHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F4N4O/c23-14-10-17(24)16(18(25)11-14)12-22(26)4-8-30(9-5-22)21(31)15-2-1-6-28-20(15)19-3-7-27-13-29-19/h1-3,6-7,10-11,13H,4-5,8-9,12H2.
What are the key properties of [4-fluoro-4-[(2,4,6-trifluorophenyl)methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone?
[4-fluoro-4-[(2,4,6-trifluorophenyl)methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone has a molecular weight of 430.41 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-4-[(2,4,6-trifluorophenyl)methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone is sourced from PubChem (CID 163385552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).