[4-fluoro-4-[(R)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone

C23H20F4N4O2 — CID 163385559

IUPAC[4-fluoro-4-[(R)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone
SMILESO=C(c1cccnc1-c1ccncn1)N1CCC(F)([C@H](O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C23H20F4N4O2/c24-22(20(32)15-3-5-16(6-4-15)23(25,26)27)8-12-31(13-9-22)21(33)17-2-1-10-29-19(17)18-7-11-28-14-30-18/h1-7,10-11,14,20,32H,8-9,12-13H2/t20-/m1/s1
InChIKeyCUURNYARDOIQJM-HXUWFJFHSA-N
MW460.43 g/mol
LogP4.24
Rot. Bonds4

About [4-fluoro-4-[(R)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone

[4-fluoro-4-[(R)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone (PubChem CID 163385559) has the molecular formula C23H20F4N4O2 and a molecular weight of 460.43 g/mol. Its IUPAC name is [4-fluoro-4-[(R)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone.

Molecular Properties

Compound Name[4-fluoro-4-[(R)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone
PubChem CID163385559
Molecular FormulaC23H20F4N4O2
Molecular Weight460.43 g/mol
Exact Mass460.15
IUPAC Name[4-fluoro-4-[(R)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone
SMILESO=C(c1cccnc1-c1ccncn1)N1CCC(F)([C@H](O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C23H20F4N4O2/c24-22(20(32)15-3-5-16(6-4-15)23(25,26)27)8-12-31(13-9-22)21(33)17-2-1-10-29-19(17)18-7-11-28-14-30-18/h1-7,10-11,14,20,32H,8-9,12-13H2/t20-/m1/s1
InChIKeyCUURNYARDOIQJM-HXUWFJFHSA-N
XLogP4.24
TPSA79.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.43
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[4-(Hydroxymethyl)piperidin-1-yl]-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methylpyrido[4,3-d]pyrimidin-4-one
CID 50925179
US9969726, Example 81
CID 118586685
N-ethyl-N-(2-((4-(2-hydroxypropan-2-yl)pyrimidin-2-yl)(methyl)amino)ethyl)-2-(2,2,2-trifluoroethyl)nicotinamide
CID 121427038
[4-Fluoro-4-[(2,4,6-trifluorophenyl)methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone
CID 163385552
[4-Fluoro-4-[[6-(fluoromethyl)-3-pyridinyl]methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone
CID 163385607
[4-Fluoro-4-[[6-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone
CID 163385653
[4-Fluoro-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone
CID 163385662
[4-Fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone
CID 163385675
[4-[(3,5-Difluorophenyl)methyl]-4-fluoropiperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone
CID 163385695
[4-Fluoro-4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone
CID 163385724
[4-fluoro-4-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone
CID 163385741
3-Fluoro-4-[4-fluoro-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonyl]benzonitrile
CID 163385819

Frequently Asked Questions

What is the IUPAC name of [4-fluoro-4-[(R)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone?
The IUPAC name of [4-fluoro-4-[(R)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone (CID 163385559) is [4-fluoro-4-[(R)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone.
What is the SMILES notation for [4-fluoro-4-[(R)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone?
The canonical SMILES for [4-fluoro-4-[(R)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone is O=C(c1cccnc1-c1ccncn1)N1CCC(F)([C@H](O)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of [4-fluoro-4-[(R)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone?
The InChIKey is CUURNYARDOIQJM-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H20F4N4O2/c24-22(20(32)15-3-5-16(6-4-15)23(25,26)27)8-12-31(13-9-22)21(33)17-2-1-10-29-19(17)18-7-11-28-14-30-18/h1-7,10-11,14,20,32H,8-9,12-13H2/t20-/m1/s1.
What are the key properties of [4-fluoro-4-[(R)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone?
[4-fluoro-4-[(R)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone has a molecular weight of 460.43 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-4-[(R)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone is sourced from PubChem (CID 163385559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).