(3S,4S)-4-(4-fluorophenyl)-1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]piperidin-3-ol

C18H22FN3O2 — CID 50949369

IUPAC(3S,4S)-4-(4-fluorophenyl)-1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]piperidin-3-ol
SMILESCOCc1ncc(CN2CC[C@@H](c3ccc(F)cc3)[C@H](O)C2)cn1
InChIInChI=1S/C18H22FN3O2/c1-24-12-18-20-8-13(9-21-18)10-22-7-6-16(17(23)11-22)14-2-4-15(19)5-3-14/h2-5,8-9,16-17,23H,6-7,10-12H2,1H3/t16-,17+/m0/s1
InChIKeyFPLWMQYGINAQLM-DLBZAZTESA-N
MW331.39 g/mol
LogP2.11
Rot. Bonds5

About (3S,4S)-4-(4-fluorophenyl)-1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]piperidin-3-ol

(3S,4S)-4-(4-fluorophenyl)-1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]piperidin-3-ol (PubChem CID 50949369) has the molecular formula C18H22FN3O2 and a molecular weight of 331.39 g/mol. Its IUPAC name is (3S,4S)-4-(4-fluorophenyl)-1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]piperidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-(4-fluorophenyl)-1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]piperidin-3-ol
PubChem CID50949369
Molecular FormulaC18H22FN3O2
Molecular Weight331.39 g/mol
Exact Mass331.17
IUPAC Name(3S,4S)-4-(4-fluorophenyl)-1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]piperidin-3-ol
SMILESCOCc1ncc(CN2CC[C@@H](c3ccc(F)cc3)[C@H](O)C2)cn1
InChIInChI=1S/C18H22FN3O2/c1-24-12-18-20-8-13(9-21-18)10-22-7-6-16(17(23)11-22)14-2-4-15(19)5-3-14/h2-5,8-9,16-17,23H,6-7,10-12H2,1H3/t16-,17+/m0/s1
InChIKeyFPLWMQYGINAQLM-DLBZAZTESA-N
XLogP2.11
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S,4S)-4-(4-fluorophenyl)-1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]piperidin-3-ol with MolForge

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Related Compounds

Bmy-14802
CID 108046
1-(4-Fluoro-phenyl)-4-(4-pyrimidin-2-yl-piperazin-1-yl)-butan-1-ol
CID 10426775
(R)-1-(4-Fluoro-phenyl)-4-[4-(5-fluoro-pyrimidin-2-yl)-piperazin-1-yl]-butan-1-ol
CID 6604868
2-(4-Fluoro-phenyl)-5-[4-(5-fluoro-pyrimidin-2-yl)-piperazin-1-yl]-pentan-2-ol
CID 10021536
1-(4-Fluoro-phenyl)-3-[4-(5-fluoro-pyrimidin-2-yl)-piperazin-1-yl]-propan-1-ol
CID 10404634
3-(4-Fluoro-phenyl)-6-[4-(5-fluoro-pyrimidin-2-yl)-piperazin-1-yl]-hexan-3-ol
CID 10407185
3-(4-Fluoro-phenyl)-6-(4-pyrimidin-2-yl-piperazin-1-yl)-hexan-3-ol
CID 10428490
[1-(6-Amino-5-ethenylpyrimidin-4-yl)piperidin-4-yl]-(4-fluorophenyl)methanol
CID 89446830
[1-{[2-(2-Methylphenyl)pyrimidin-5-yl]methyl}-4-(3-phenylpropyl)piperidin-4-yl]methanol
CID 16189183
BMY 14802 hydrochloride
CID 3086514
(S)-1-(4-Fluoro-phenyl)-4-[4-(5-fluoro-pyrimidin-2-yl)-piperazin-1-yl]-butan-1-ol
CID 10020651
4-(2-Fluorophenyl)-1-[(2-isopropylpyrimidin-5-YL)methyl]piperidin-4-OL
CID 16674054

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(4-fluorophenyl)-1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]piperidin-3-ol?
The IUPAC name of (3S,4S)-4-(4-fluorophenyl)-1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]piperidin-3-ol (CID 50949369) is (3S,4S)-4-(4-fluorophenyl)-1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]piperidin-3-ol.
What is the SMILES notation for (3S,4S)-4-(4-fluorophenyl)-1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]piperidin-3-ol?
The canonical SMILES for (3S,4S)-4-(4-fluorophenyl)-1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]piperidin-3-ol is COCc1ncc(CN2CC[C@@H](c3ccc(F)cc3)[C@H](O)C2)cn1.
What is the InChIKey of (3S,4S)-4-(4-fluorophenyl)-1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]piperidin-3-ol?
The InChIKey is FPLWMQYGINAQLM-DLBZAZTESA-N. The full InChI is InChI=1S/C18H22FN3O2/c1-24-12-18-20-8-13(9-21-18)10-22-7-6-16(17(23)11-22)14-2-4-15(19)5-3-14/h2-5,8-9,16-17,23H,6-7,10-12H2,1H3/t16-,17+/m0/s1.
What are the key properties of (3S,4S)-4-(4-fluorophenyl)-1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]piperidin-3-ol?
(3S,4S)-4-(4-fluorophenyl)-1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]piperidin-3-ol has a molecular weight of 331.39 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(4-fluorophenyl)-1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]piperidin-3-ol is sourced from PubChem (CID 50949369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).