[(3S,4S)-1-[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]-3-fluoropiperidin-4-yl]methanol

C21H20ClFN4O — CID 156866281

IUPAC[(3S,4S)-1-[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]-3-fluoropiperidin-4-yl]methanol
SMILESOC[C@@H]1CCN(c2cc(-c3ccc(Cl)cc3)nc(-c3cccnc3)n2)C[C@H]1F
InChIInChI=1S/C21H20ClFN4O/c22-17-5-3-14(4-6-17)19-10-20(27-9-7-16(13-28)18(23)12-27)26-21(25-19)15-2-1-8-24-11-15/h1-6,8,10-11,16,18,28H,7,9,12-13H2/t16-,18+/m0/s1
InChIKeyHAQPMSQIFGPVEJ-FUHWJXTLSA-N
MW398.87 g/mol
LogP4.02
Rot. Bonds4

About [(3S,4S)-1-[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]-3-fluoropiperidin-4-yl]methanol

[(3S,4S)-1-[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]-3-fluoropiperidin-4-yl]methanol (PubChem CID 156866281) has the molecular formula C21H20ClFN4O and a molecular weight of 398.87 g/mol. Its IUPAC name is [(3S,4S)-1-[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]-3-fluoropiperidin-4-yl]methanol.

Molecular Properties

Compound Name[(3S,4S)-1-[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]-3-fluoropiperidin-4-yl]methanol
PubChem CID156866281
Molecular FormulaC21H20ClFN4O
Molecular Weight398.87 g/mol
Exact Mass398.13
IUPAC Name[(3S,4S)-1-[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]-3-fluoropiperidin-4-yl]methanol
SMILESOC[C@@H]1CCN(c2cc(-c3ccc(Cl)cc3)nc(-c3cccnc3)n2)C[C@H]1F
InChIInChI=1S/C21H20ClFN4O/c22-17-5-3-14(4-6-17)19-10-20(27-9-7-16(13-28)18(23)12-27)26-21(25-19)15-2-1-8-24-11-15/h1-6,8,10-11,16,18,28H,7,9,12-13H2/t16-,18+/m0/s1
InChIKeyHAQPMSQIFGPVEJ-FUHWJXTLSA-N
XLogP4.02
TPSA62.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.87
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3S,4S)-1-[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]-3-fluoropiperidin-4-yl]methanol with MolForge

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Related Compounds

[(3S,4S)-3-fluoro-1-[2-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-yl]methanol
CID 156866164
(3R,4R)-4-(hydroxymethyl)-1-[2-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-3-ol
CID 156866330
1-[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]azepan-3-ol
CID 156865963
1-[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]-N-methylpiperidin-3-amine
CID 175342252
4-(4-chlorophenyl)-6-piperazin-1-yl-2-pyridin-3-ylpyrimidine;hydrochloride
CID 156865983
[1-[6-(2,4-dichlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-4-yl]methanol
CID 156865969
4-(4-chlorophenyl)-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-pyridin-3-ylpyrimidine
CID 156865958
4-(4-chlorophenyl)-6-[4-(3,5-dichlorophenyl)piperazin-1-yl]-2-pyridin-3-ylpyrimidine
CID 175342188
[1-[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-4-yl] butanoate
CID 175342086
1-[4-[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperazin-1-yl]ethanol
CID 175823757
[1-[6-(2-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-4-yl]methanol
CID 166514811
[4-[2-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-2-yl]methanol
CID 175342084

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-1-[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]-3-fluoropiperidin-4-yl]methanol?
The IUPAC name of [(3S,4S)-1-[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]-3-fluoropiperidin-4-yl]methanol (CID 156866281) is [(3S,4S)-1-[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]-3-fluoropiperidin-4-yl]methanol.
What is the SMILES notation for [(3S,4S)-1-[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]-3-fluoropiperidin-4-yl]methanol?
The canonical SMILES for [(3S,4S)-1-[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]-3-fluoropiperidin-4-yl]methanol is OC[C@@H]1CCN(c2cc(-c3ccc(Cl)cc3)nc(-c3cccnc3)n2)C[C@H]1F.
What is the InChIKey of [(3S,4S)-1-[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]-3-fluoropiperidin-4-yl]methanol?
The InChIKey is HAQPMSQIFGPVEJ-FUHWJXTLSA-N. The full InChI is InChI=1S/C21H20ClFN4O/c22-17-5-3-14(4-6-17)19-10-20(27-9-7-16(13-28)18(23)12-27)26-21(25-19)15-2-1-8-24-11-15/h1-6,8,10-11,16,18,28H,7,9,12-13H2/t16-,18+/m0/s1.
What are the key properties of [(3S,4S)-1-[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]-3-fluoropiperidin-4-yl]methanol?
[(3S,4S)-1-[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]-3-fluoropiperidin-4-yl]methanol has a molecular weight of 398.87 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-1-[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]-3-fluoropiperidin-4-yl]methanol is sourced from PubChem (CID 156866281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).