2-[(2-fluorophenyl)methyl-methylamino]-1-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]ethanone

C19H29FN2O3 — CID 157012890

IUPAC2-[(2-fluorophenyl)methyl-methylamino]-1-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]ethanone
SMILESCCC[C@@]1(CO)CN(C(=O)CN(C)Cc2ccccc2F)CC[C@@H]1O
InChIInChI=1S/C19H29FN2O3/c1-3-9-19(14-23)13-22(10-8-17(19)24)18(25)12-21(2)11-15-6-4-5-7-16(15)20/h4-7,17,23-24H,3,8-14H2,1-2H3/t17-,19-/m0/s1
InChIKeyWDRHTDYTDRJLNU-HKUYNNGSSA-N
MW352.45 g/mol
LogP1.63
Rot. Bonds7

About 2-[(2-fluorophenyl)methyl-methylamino]-1-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]ethanone

2-[(2-fluorophenyl)methyl-methylamino]-1-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]ethanone (PubChem CID 157012890) has the molecular formula C19H29FN2O3 and a molecular weight of 352.45 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)methyl-methylamino]-1-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(2-fluorophenyl)methyl-methylamino]-1-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]ethanone
PubChem CID157012890
Molecular FormulaC19H29FN2O3
Molecular Weight352.45 g/mol
Exact Mass352.22
IUPAC Name2-[(2-fluorophenyl)methyl-methylamino]-1-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]ethanone
SMILESCCC[C@@]1(CO)CN(C(=O)CN(C)Cc2ccccc2F)CC[C@@H]1O
InChIInChI=1S/C19H29FN2O3/c1-3-9-19(14-23)13-22(10-8-17(19)24)18(25)12-21(2)11-15-6-4-5-7-16(15)20/h4-7,17,23-24H,3,8-14H2,1-2H3/t17-,19-/m0/s1
InChIKeyWDRHTDYTDRJLNU-HKUYNNGSSA-N
XLogP1.63
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.45
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-2-(2-methylphenyl)ethanone
CID 155492666
2-[(2-fluorophenyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone
CID 47006721
[1-(2-fluorophenyl)cyclopropyl]-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methanone
CID 155500159
1-(azepan-1-yl)-2-[(2-fluorophenyl)methyl-methylamino]ethanone
CID 78791327
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(2-fluorophenyl)methyl-methylamino]ethanone
CID 4824777
1-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone
CID 155502443
(3-fluoro-5-methylphenyl)-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methanone
CID 155499155
2-[(2-fluorophenyl)methyl-methylamino]-1-(7-methyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)ethanone
CID 91831609
[(3S,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-(3-phenoxyphenyl)methanone
CID 155499464
1,3-dihydro-2-benzofuran-4-yl-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methanone
CID 157012803
[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-(1H-indazol-3-yl)methanone
CID 155505171
[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-quinolin-3-ylmethanone
CID 155502249

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)methyl-methylamino]-1-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]ethanone?
The IUPAC name of 2-[(2-fluorophenyl)methyl-methylamino]-1-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]ethanone (CID 157012890) is 2-[(2-fluorophenyl)methyl-methylamino]-1-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2-[(2-fluorophenyl)methyl-methylamino]-1-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]ethanone?
The canonical SMILES for 2-[(2-fluorophenyl)methyl-methylamino]-1-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]ethanone is CCC[C@@]1(CO)CN(C(=O)CN(C)Cc2ccccc2F)CC[C@@H]1O.
What is the InChIKey of 2-[(2-fluorophenyl)methyl-methylamino]-1-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]ethanone?
The InChIKey is WDRHTDYTDRJLNU-HKUYNNGSSA-N. The full InChI is InChI=1S/C19H29FN2O3/c1-3-9-19(14-23)13-22(10-8-17(19)24)18(25)12-21(2)11-15-6-4-5-7-16(15)20/h4-7,17,23-24H,3,8-14H2,1-2H3/t17-,19-/m0/s1.
What are the key properties of 2-[(2-fluorophenyl)methyl-methylamino]-1-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]ethanone?
2-[(2-fluorophenyl)methyl-methylamino]-1-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]ethanone has a molecular weight of 352.45 g/mol, XLogP of 1.63, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorophenyl)methyl-methylamino]-1-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]ethanone is sourced from PubChem (CID 157012890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).