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

C17H22FN3O2 — CID 110145943

IUPAC(3S,4S)-4-(3-fluorophenoxy)-3-methyl-1-[(1-methylimidazol-4-yl)methyl]piperidin-3-ol
SMILESCn1cnc(CN2CC[C@H](Oc3cccc(F)c3)[C@@](C)(O)C2)c1
InChIInChI=1S/C17H22FN3O2/c1-17(22)11-21(10-14-9-20(2)12-19-14)7-6-16(17)23-15-5-3-4-13(18)8-15/h3-5,8-9,12,16,22H,6-7,10-11H2,1-2H3/t16-,17-/m0/s1
InChIKeyXOAORPDIZHAKBY-IRXDYDNUSA-N
MW319.38 g/mol
LogP1.96
Rot. Bonds4

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

(3S,4S)-4-(3-fluorophenoxy)-3-methyl-1-[(1-methylimidazol-4-yl)methyl]piperidin-3-ol (PubChem CID 110145943) has the molecular formula C17H22FN3O2 and a molecular weight of 319.38 g/mol. Its IUPAC name is (3S,4S)-4-(3-fluorophenoxy)-3-methyl-1-[(1-methylimidazol-4-yl)methyl]piperidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-(3-fluorophenoxy)-3-methyl-1-[(1-methylimidazol-4-yl)methyl]piperidin-3-ol
PubChem CID110145943
Molecular FormulaC17H22FN3O2
Molecular Weight319.38 g/mol
Exact Mass319.17
IUPAC Name(3S,4S)-4-(3-fluorophenoxy)-3-methyl-1-[(1-methylimidazol-4-yl)methyl]piperidin-3-ol
SMILESCn1cnc(CN2CC[C@H](Oc3cccc(F)c3)[C@@](C)(O)C2)c1
InChIInChI=1S/C17H22FN3O2/c1-17(22)11-21(10-14-9-20(2)12-19-14)7-6-16(17)23-15-5-3-4-13(18)8-15/h3-5,8-9,12,16,22H,6-7,10-11H2,1-2H3/t16-,17-/m0/s1
InChIKeyXOAORPDIZHAKBY-IRXDYDNUSA-N
XLogP1.96
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-Propanol, 3-(dimethylamino)-1-(6-(1-(1H-imidazol-1-yl)vinyl)phenoxy)-
CID 3069781
2-Propanol, 3-(isopropylamino)-1-(6-(1-(4-methyl-1H-imidazol-1-yl)vinyl)phenoxy)-
CID 3069765
(5R,6R,7S,8R)-5,6,7,8-Tetrahydro-5-(hydroxymethyl)-2-(phenoxymethyl)-imidazo[1,2-a]pyridine-6,7,8-triol
CID 11197529
1-[2-[1-(2-Ethyl-5-methylimidazol-1-yl)ethenyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 15917634
1-(1-cyclopropyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)-3-phenoxypropan-2-ol
CID 53559002
1-(1-cyclopropyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)-3-(4-methylphenoxy)propan-2-ol
CID 53568403
2-[(4-Methoxyphenyl)methyl]-4-[(3-methylimidazol-4-yl)methyl]morpholine
CID 102604355
(3S,4S)-4-(3-fluorophenoxy)-1-(1H-imidazol-2-ylmethyl)-3-methylpiperidin-3-ol
CID 110145921
(3S,4S)-3-(3-fluorophenoxy)-4-methyl-1-[(3-methylimidazol-4-yl)methyl]piperidin-4-ol
CID 110145937
(3S,4S)-4-(3-fluorophenoxy)-3-methyl-1-[(2-methylpyrimidin-4-yl)methyl]piperidin-3-ol
CID 110146601
(3S,4S)-3-(3-fluorophenoxy)-1-(1H-imidazol-5-ylmethyl)-4-methylpiperidin-4-ol
CID 110159121
3-(hydroxymethyl)-1-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}-3-piperidinol
CID 70737523

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(3-fluorophenoxy)-3-methyl-1-[(1-methylimidazol-4-yl)methyl]piperidin-3-ol?
The IUPAC name of (3S,4S)-4-(3-fluorophenoxy)-3-methyl-1-[(1-methylimidazol-4-yl)methyl]piperidin-3-ol (CID 110145943) is (3S,4S)-4-(3-fluorophenoxy)-3-methyl-1-[(1-methylimidazol-4-yl)methyl]piperidin-3-ol.
What is the SMILES notation for (3S,4S)-4-(3-fluorophenoxy)-3-methyl-1-[(1-methylimidazol-4-yl)methyl]piperidin-3-ol?
The canonical SMILES for (3S,4S)-4-(3-fluorophenoxy)-3-methyl-1-[(1-methylimidazol-4-yl)methyl]piperidin-3-ol is Cn1cnc(CN2CC[C@H](Oc3cccc(F)c3)[C@@](C)(O)C2)c1.
What is the InChIKey of (3S,4S)-4-(3-fluorophenoxy)-3-methyl-1-[(1-methylimidazol-4-yl)methyl]piperidin-3-ol?
The InChIKey is XOAORPDIZHAKBY-IRXDYDNUSA-N. The full InChI is InChI=1S/C17H22FN3O2/c1-17(22)11-21(10-14-9-20(2)12-19-14)7-6-16(17)23-15-5-3-4-13(18)8-15/h3-5,8-9,12,16,22H,6-7,10-11H2,1-2H3/t16-,17-/m0/s1.
What are the key properties of (3S,4S)-4-(3-fluorophenoxy)-3-methyl-1-[(1-methylimidazol-4-yl)methyl]piperidin-3-ol?
(3S,4S)-4-(3-fluorophenoxy)-3-methyl-1-[(1-methylimidazol-4-yl)methyl]piperidin-3-ol has a molecular weight of 319.38 g/mol, XLogP of 1.96, 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-[(1-methylimidazol-4-yl)methyl]piperidin-3-ol is sourced from PubChem (CID 110145943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).