(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

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

Launch Full Analysis

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).