(3S,4S)-4-(3-fluorophenoxy)-3-methyl-1-[(2-methylpyrimidin-4-yl)methyl]piperidin-3-ol

C18H22FN3O2 — CID 110146601

IUPAC(3S,4S)-4-(3-fluorophenoxy)-3-methyl-1-[(2-methylpyrimidin-4-yl)methyl]piperidin-3-ol
SMILESCc1nccc(CN2CC[C@H](Oc3cccc(F)c3)[C@@](C)(O)C2)n1
InChIInChI=1S/C18H22FN3O2/c1-13-20-8-6-15(21-13)11-22-9-7-17(18(2,23)12-22)24-16-5-3-4-14(19)10-16/h3-6,8,10,17,23H,7,9,11-12H2,1-2H3/t17-,18-/m0/s1
InChIKeyCABGVHPQZZNZBD-ROUUACIJSA-N
MW331.39 g/mol
LogP2.33
Rot. Bonds4

About (3S,4S)-4-(3-fluorophenoxy)-3-methyl-1-[(2-methylpyrimidin-4-yl)methyl]piperidin-3-ol

(3S,4S)-4-(3-fluorophenoxy)-3-methyl-1-[(2-methylpyrimidin-4-yl)methyl]piperidin-3-ol (PubChem CID 110146601) has the molecular formula C18H22FN3O2 and a molecular weight of 331.39 g/mol. Its IUPAC name is (3S,4S)-4-(3-fluorophenoxy)-3-methyl-1-[(2-methylpyrimidin-4-yl)methyl]piperidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-(3-fluorophenoxy)-3-methyl-1-[(2-methylpyrimidin-4-yl)methyl]piperidin-3-ol
PubChem CID110146601
Molecular FormulaC18H22FN3O2
Molecular Weight331.39 g/mol
Exact Mass331.17
IUPAC Name(3S,4S)-4-(3-fluorophenoxy)-3-methyl-1-[(2-methylpyrimidin-4-yl)methyl]piperidin-3-ol
SMILESCc1nccc(CN2CC[C@H](Oc3cccc(F)c3)[C@@](C)(O)C2)n1
InChIInChI=1S/C18H22FN3O2/c1-13-20-8-6-15(21-13)11-22-9-7-17(18(2,23)12-22)24-16-5-3-4-14(19)10-16/h3-6,8,10,17,23H,7,9,11-12H2,1-2H3/t17-,18-/m0/s1
InChIKeyCABGVHPQZZNZBD-ROUUACIJSA-N
XLogP2.33
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(3-fluorophenoxy)-3-methyl-1-[(2-methylpyrimidin-4-yl)methyl]piperidin-3-ol?
The IUPAC name of (3S,4S)-4-(3-fluorophenoxy)-3-methyl-1-[(2-methylpyrimidin-4-yl)methyl]piperidin-3-ol (CID 110146601) is (3S,4S)-4-(3-fluorophenoxy)-3-methyl-1-[(2-methylpyrimidin-4-yl)methyl]piperidin-3-ol.
What is the SMILES notation for (3S,4S)-4-(3-fluorophenoxy)-3-methyl-1-[(2-methylpyrimidin-4-yl)methyl]piperidin-3-ol?
The canonical SMILES for (3S,4S)-4-(3-fluorophenoxy)-3-methyl-1-[(2-methylpyrimidin-4-yl)methyl]piperidin-3-ol is Cc1nccc(CN2CC[C@H](Oc3cccc(F)c3)[C@@](C)(O)C2)n1.
What is the InChIKey of (3S,4S)-4-(3-fluorophenoxy)-3-methyl-1-[(2-methylpyrimidin-4-yl)methyl]piperidin-3-ol?
The InChIKey is CABGVHPQZZNZBD-ROUUACIJSA-N. The full InChI is InChI=1S/C18H22FN3O2/c1-13-20-8-6-15(21-13)11-22-9-7-17(18(2,23)12-22)24-16-5-3-4-14(19)10-16/h3-6,8,10,17,23H,7,9,11-12H2,1-2H3/t17-,18-/m0/s1.
What are the key properties of (3S,4S)-4-(3-fluorophenoxy)-3-methyl-1-[(2-methylpyrimidin-4-yl)methyl]piperidin-3-ol?
(3S,4S)-4-(3-fluorophenoxy)-3-methyl-1-[(2-methylpyrimidin-4-yl)methyl]piperidin-3-ol has a molecular weight of 331.39 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(3-fluorophenoxy)-3-methyl-1-[(2-methylpyrimidin-4-yl)methyl]piperidin-3-ol is sourced from PubChem (CID 110146601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).