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

C23H20F4N4O2 — CID 163385981

IUPAC[4-fluoro-4-[(S)-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-/m0/s1
InChIKeyCUURNYARDOIQJM-FQEVSTJZSA-N
MW460.43 g/mol
LogP4.24
Rot. Bonds4

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

[4-fluoro-4-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone (PubChem CID 163385981) has the molecular formula C23H20F4N4O2 and a molecular weight of 460.43 g/mol. Its IUPAC name is [4-fluoro-4-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone.

Molecular Properties

Compound Name[4-fluoro-4-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone
PubChem CID163385981
Molecular FormulaC23H20F4N4O2
Molecular Weight460.43 g/mol
Exact Mass460.15
IUPAC Name[4-fluoro-4-[(S)-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-/m0/s1
InChIKeyCUURNYARDOIQJM-FQEVSTJZSA-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

Analyze [4-fluoro-4-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]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-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone?
The IUPAC name of [4-fluoro-4-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone (CID 163385981) is [4-fluoro-4-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone.
What is the SMILES notation for [4-fluoro-4-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone?
The canonical SMILES for [4-fluoro-4-[(S)-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-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone?
The InChIKey is CUURNYARDOIQJM-FQEVSTJZSA-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-/m0/s1.
What are the key properties of [4-fluoro-4-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone?
[4-fluoro-4-[(S)-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-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone is sourced from PubChem (CID 163385981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).