(2-chloro-4-fluorophenyl)-[(3S,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]methanone

C18H26ClFN2O3 — CID 72869701

IUPAC(2-chloro-4-fluorophenyl)-[(3S,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]methanone
SMILESCOCCN(C)C[C@H]1C[C@H](CO)CN(C(=O)c2ccc(F)cc2Cl)C1
InChIInChI=1S/C18H26ClFN2O3/c1-21(5-6-25-2)9-13-7-14(12-23)11-22(10-13)18(24)16-4-3-15(20)8-17(16)19/h3-4,8,13-14,23H,5-7,9-12H2,1-2H3/t13-,14+/m1/s1
InChIKeyPOMIBIFKQZXRFC-KGLIPLIRSA-N
MW372.87 g/mol
LogP2.13
Rot. Bonds7

About (2-chloro-4-fluorophenyl)-[(3S,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]methanone

(2-chloro-4-fluorophenyl)-[(3S,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]methanone (PubChem CID 72869701) has the molecular formula C18H26ClFN2O3 and a molecular weight of 372.87 g/mol. Its IUPAC name is (2-chloro-4-fluorophenyl)-[(3S,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-chloro-4-fluorophenyl)-[(3S,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]methanone
PubChem CID72869701
Molecular FormulaC18H26ClFN2O3
Molecular Weight372.87 g/mol
Exact Mass372.16
IUPAC Name(2-chloro-4-fluorophenyl)-[(3S,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]methanone
SMILESCOCCN(C)C[C@H]1C[C@H](CO)CN(C(=O)c2ccc(F)cc2Cl)C1
InChIInChI=1S/C18H26ClFN2O3/c1-21(5-6-25-2)9-13-7-14(12-23)11-22(10-13)18(24)16-4-3-15(20)8-17(16)19/h3-4,8,13-14,23H,5-7,9-12H2,1-2H3/t13-,14+/m1/s1
InChIKeyPOMIBIFKQZXRFC-KGLIPLIRSA-N
XLogP2.13
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.87
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2-chloro-4-fluorophenyl)-[(3S,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-fluoro-2-methylphenyl)-[(3R,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]methanone
CID 72881136
(5-chloro-2-fluorophenyl)-[3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]methanone
CID 156606086
(4-chloro-2-hydroxyphenyl)-[(3S,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]methanone
CID 70762995
(3-chloro-5-methoxyphenyl)-[(3S,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]methanone
CID 72920743
[(3S,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]-pyridin-2-ylmethanone
CID 72898802
[(3R,5S)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 133118347
(2-chloro-4-fluorophenyl)-(3,5-dimethylpiperazin-1-yl)methanone
CID 63863883
(5-chloro-2-methylphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone
CID 70750611
(2-chloro-4-fluorophenyl)-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methanone
CID 128985191
[(3S,5R)-5-[[2-methoxyethyl(methyl)amino]methyl]-1-[(2-methylphenyl)methyl]piperidin-3-yl]methanol
CID 72883892
[(3R,5R)-1-(4,6-dimethylpyrimidin-2-yl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-3-yl]methanol
CID 72939430
methyl 1-(2-chloro-4-fluorobenzoyl)pyrrolidine-3-carboxylate
CID 112733669

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-fluorophenyl)-[(3S,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]methanone?
The IUPAC name of (2-chloro-4-fluorophenyl)-[(3S,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]methanone (CID 72869701) is (2-chloro-4-fluorophenyl)-[(3S,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]methanone.
What is the SMILES notation for (2-chloro-4-fluorophenyl)-[(3S,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]methanone?
The canonical SMILES for (2-chloro-4-fluorophenyl)-[(3S,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]methanone is COCCN(C)C[C@H]1C[C@H](CO)CN(C(=O)c2ccc(F)cc2Cl)C1.
What is the InChIKey of (2-chloro-4-fluorophenyl)-[(3S,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]methanone?
The InChIKey is POMIBIFKQZXRFC-KGLIPLIRSA-N. The full InChI is InChI=1S/C18H26ClFN2O3/c1-21(5-6-25-2)9-13-7-14(12-23)11-22(10-13)18(24)16-4-3-15(20)8-17(16)19/h3-4,8,13-14,23H,5-7,9-12H2,1-2H3/t13-,14+/m1/s1.
What are the key properties of (2-chloro-4-fluorophenyl)-[(3S,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]methanone?
(2-chloro-4-fluorophenyl)-[(3S,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]methanone has a molecular weight of 372.87 g/mol, XLogP of 2.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-fluorophenyl)-[(3S,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 72869701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).