3-[(3R,4S)-4-(dimethylamino)-1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-3-yl]propan-1-ol

C18H29FN2O2 — CID 72871275

IUPAC3-[(3R,4S)-4-(dimethylamino)-1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-3-yl]propan-1-ol
SMILESCOc1ccc(F)c(CN2CC[C@H](N(C)C)[C@H](CCCO)C2)c1
InChIInChI=1S/C18H29FN2O2/c1-20(2)18-8-9-21(12-14(18)5-4-10-22)13-15-11-16(23-3)6-7-17(15)19/h6-7,11,14,18,22H,4-5,8-10,12-13H2,1-3H3/t14-,18+/m1/s1
InChIKeyTWXIVDZHHWQKQY-KDOFPFPSSA-N
MW324.44 g/mol
LogP2.36
Rot. Bonds7

About 3-[(3R,4S)-4-(dimethylamino)-1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-3-yl]propan-1-ol

3-[(3R,4S)-4-(dimethylamino)-1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-3-yl]propan-1-ol (PubChem CID 72871275) has the molecular formula C18H29FN2O2 and a molecular weight of 324.44 g/mol. Its IUPAC name is 3-[(3R,4S)-4-(dimethylamino)-1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-3-yl]propan-1-ol.

Molecular Properties

Compound Name3-[(3R,4S)-4-(dimethylamino)-1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-3-yl]propan-1-ol
PubChem CID72871275
Molecular FormulaC18H29FN2O2
Molecular Weight324.44 g/mol
Exact Mass324.22
IUPAC Name3-[(3R,4S)-4-(dimethylamino)-1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-3-yl]propan-1-ol
SMILESCOc1ccc(F)c(CN2CC[C@H](N(C)C)[C@H](CCCO)C2)c1
InChIInChI=1S/C18H29FN2O2/c1-20(2)18-8-9-21(12-14(18)5-4-10-22)13-15-11-16(23-3)6-7-17(15)19/h6-7,11,14,18,22H,4-5,8-10,12-13H2,1-3H3/t14-,18+/m1/s1
InChIKeyTWXIVDZHHWQKQY-KDOFPFPSSA-N
XLogP2.36
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.44
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(3R,4S)-4-(dimethylamino)-1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-3-yl]propan-1-ol with MolForge

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Related Compounds

3-[(3R,4S)-1-[(3-chloro-2,6-difluorophenyl)methyl]-4-(dimethylamino)piperidin-3-yl]propan-1-ol
CID 72914257
(4aS,8aR)-6-[(2-fluoro-5-methoxyphenyl)methyl]-1-(3-hydroxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56902771
1-[(2-fluoro-5-methoxyphenyl)methyl]-4-(1-methylpiperidin-4-yl)piperidine
CID 56914097
2-[(2R)-4-[(2-fluoro-5-methoxyphenyl)methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol
CID 98558879
1-[(2-fluoro-5-methoxyphenyl)methyl]piperidine
CID 22372485
(3aS,6aR)-2-[(2-fluoro-5-methoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol
CID 138807884
(3S)-1-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidin-3-ol
CID 102878603
3-[(3R)-1-[(5-chloro-2-fluorophenyl)methyl]piperidin-3-yl]propan-1-ol
CID 99943301
(3,4-dimethoxyphenyl)-[(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-3-yl]methanone
CID 42564860
2-[[3-(dimethylamino)piperidin-1-yl]methyl]-4-methoxyphenol
CID 82983035
4-[(3R)-1-[(2-fluoro-5-methoxyphenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 136763677
methyl 3-[(3S,4R)-4-(dimethylamino)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]piperidin-3-yl]propanoate
CID 29152443

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4S)-4-(dimethylamino)-1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-3-yl]propan-1-ol?
The IUPAC name of 3-[(3R,4S)-4-(dimethylamino)-1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-3-yl]propan-1-ol (CID 72871275) is 3-[(3R,4S)-4-(dimethylamino)-1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-3-yl]propan-1-ol.
What is the SMILES notation for 3-[(3R,4S)-4-(dimethylamino)-1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-3-yl]propan-1-ol?
The canonical SMILES for 3-[(3R,4S)-4-(dimethylamino)-1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-3-yl]propan-1-ol is COc1ccc(F)c(CN2CC[C@H](N(C)C)[C@H](CCCO)C2)c1.
What is the InChIKey of 3-[(3R,4S)-4-(dimethylamino)-1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-3-yl]propan-1-ol?
The InChIKey is TWXIVDZHHWQKQY-KDOFPFPSSA-N. The full InChI is InChI=1S/C18H29FN2O2/c1-20(2)18-8-9-21(12-14(18)5-4-10-22)13-15-11-16(23-3)6-7-17(15)19/h6-7,11,14,18,22H,4-5,8-10,12-13H2,1-3H3/t14-,18+/m1/s1.
What are the key properties of 3-[(3R,4S)-4-(dimethylamino)-1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-3-yl]propan-1-ol?
3-[(3R,4S)-4-(dimethylamino)-1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-3-yl]propan-1-ol has a molecular weight of 324.44 g/mol, XLogP of 2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4S)-4-(dimethylamino)-1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-3-yl]propan-1-ol is sourced from PubChem (CID 72871275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).