(3-chloro-4-fluorophenyl)-[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]methanone

C17H24ClFN2O2 — CID 72844360

IUPAC(3-chloro-4-fluorophenyl)-[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]methanone
SMILESCN(C)[C@H]1CCN(C(=O)c2ccc(F)c(Cl)c2)C[C@H]1CCCO
InChIInChI=1S/C17H24ClFN2O2/c1-20(2)16-7-8-21(11-13(16)4-3-9-22)17(23)12-5-6-15(19)14(18)10-12/h5-6,10,13,16,22H,3-4,7-9,11H2,1-2H3/t13-,16+/m1/s1
InChIKeyBBHZCBHXBLKJAK-CJNGLKHVSA-N
MW342.84 g/mol
LogP2.64
Rot. Bonds5

About (3-chloro-4-fluorophenyl)-[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]methanone

(3-chloro-4-fluorophenyl)-[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]methanone (PubChem CID 72844360) has the molecular formula C17H24ClFN2O2 and a molecular weight of 342.84 g/mol. Its IUPAC name is (3-chloro-4-fluorophenyl)-[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-4-fluorophenyl)-[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]methanone
PubChem CID72844360
Molecular FormulaC17H24ClFN2O2
Molecular Weight342.84 g/mol
Exact Mass342.15
IUPAC Name(3-chloro-4-fluorophenyl)-[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]methanone
SMILESCN(C)[C@H]1CCN(C(=O)c2ccc(F)c(Cl)c2)C[C@H]1CCCO
InChIInChI=1S/C17H24ClFN2O2/c1-20(2)16-7-8-21(11-13(16)4-3-9-22)17(23)12-5-6-15(19)14(18)10-12/h5-6,10,13,16,22H,3-4,7-9,11H2,1-2H3/t13-,16+/m1/s1
InChIKeyBBHZCBHXBLKJAK-CJNGLKHVSA-N
XLogP2.64
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.84
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3-chloro-4-fluorophenyl)-[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]methanone with MolForge

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Related Compounds

[1-(5-Chloro-2-fluorobenzoyl)-3-(2-methylbenzyl)piperidin-3-yl]methanol
CID 16188698
[1-(3-Chlorobenzoyl)-3-(2-methylbenzyl)-3-piperidinyl]methanol
CID 16192343
((3R*,4R*)-1-(3-chloro-4-fluorobenzoyl)-4-{[[2-(dimethylamino)ethyl](methyl)amino]methyl}pyrrolidin-3-yl)methanol
CID 70761605
1-(3-Chlorobenzoyl)-4-(1-hydroxy-4-methylpentan-2-yl)-1,4-diazepan-5-one
CID 9547754
(3'R*,4'R*)-1'-(3-chlorobenzoyl)-1,4'-bipiperidine-3',4-diol
CID 42240215
1-(2-Chloro-6-fluorobenzoyl)-4-(2-methoxyethyl)piperidine
CID 53150831
(2-Chloro-4-fluorophenyl)[4-(2-methoxyethyl)piperidino]methanone
CID 53150852
1-(3-Chloro-4-fluorobenzoyl)-4-(2-methoxyethyl)piperidine
CID 53150853
1-(2-Chloro-5-fluorobenzoyl)-4-(2-methoxyethyl)piperidine
CID 53150854
1-(5-Chloro-2-fluorobenzoyl)-4-(2-methoxyethyl)piperidine
CID 53150855
5-Chloro-2-fluoro-N-methyl-N-[(oxan-4-YL)methyl]benzamide
CID 55227012
1-(5-Chloro-2-fluorobenzoyl)-3-propylpiperidine-3-carboxylic acid
CID 70762802

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-fluorophenyl)-[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]methanone?
The IUPAC name of (3-chloro-4-fluorophenyl)-[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]methanone (CID 72844360) is (3-chloro-4-fluorophenyl)-[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]methanone.
What is the SMILES notation for (3-chloro-4-fluorophenyl)-[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]methanone?
The canonical SMILES for (3-chloro-4-fluorophenyl)-[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]methanone is CN(C)[C@H]1CCN(C(=O)c2ccc(F)c(Cl)c2)C[C@H]1CCCO.
What is the InChIKey of (3-chloro-4-fluorophenyl)-[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]methanone?
The InChIKey is BBHZCBHXBLKJAK-CJNGLKHVSA-N. The full InChI is InChI=1S/C17H24ClFN2O2/c1-20(2)16-7-8-21(11-13(16)4-3-9-22)17(23)12-5-6-15(19)14(18)10-12/h5-6,10,13,16,22H,3-4,7-9,11H2,1-2H3/t13-,16+/m1/s1.
What are the key properties of (3-chloro-4-fluorophenyl)-[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]methanone?
(3-chloro-4-fluorophenyl)-[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]methanone has a molecular weight of 342.84 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-fluorophenyl)-[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]methanone is sourced from PubChem (CID 72844360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).