3-[(3R,4R)-1-[3-(2-chloro-4-fluorophenyl)propyl]-3-[(dimethylamino)methyl]-4-hydroxypiperidin-4-yl]benzamide;hydrochloride

C24H32Cl2FN3O2 — CID 135240740

IUPAC3-[(3R,4R)-1-[3-(2-chloro-4-fluorophenyl)propyl]-3-[(dimethylamino)methyl]-4-hydroxypiperidin-4-yl]benzamide;hydrochloride
SMILESCN(C)C[C@@H]1CN(CCCc2ccc(F)cc2Cl)CC[C@]1(O)c1cccc(C(N)=O)c1.Cl
InChIInChI=1S/C24H31ClFN3O2.ClH/c1-28(2)15-20-16-29(11-4-6-17-8-9-21(26)14-22(17)25)12-10-24(20,31)19-7-3-5-18(13-19)23(27)30;/h3,5,7-9,13-14,20,31H,4,6,10-12,15-16H2,1-2H3,(H2,27,30);1H/t20-,24+;/m1./s1
InChIKeyKMNMOQKONZQPSJ-UFZJIDKFSA-N
MW484.44 g/mol
LogP3.70
Rot. Bonds8

About 3-[(3R,4R)-1-[3-(2-chloro-4-fluorophenyl)propyl]-3-[(dimethylamino)methyl]-4-hydroxypiperidin-4-yl]benzamide;hydrochloride

3-[(3R,4R)-1-[3-(2-chloro-4-fluorophenyl)propyl]-3-[(dimethylamino)methyl]-4-hydroxypiperidin-4-yl]benzamide;hydrochloride (PubChem CID 135240740) has the molecular formula C24H32Cl2FN3O2 and a molecular weight of 484.44 g/mol. Its IUPAC name is 3-[(3R,4R)-1-[3-(2-chloro-4-fluorophenyl)propyl]-3-[(dimethylamino)methyl]-4-hydroxypiperidin-4-yl]benzamide;hydrochloride.

Molecular Properties

Compound Name3-[(3R,4R)-1-[3-(2-chloro-4-fluorophenyl)propyl]-3-[(dimethylamino)methyl]-4-hydroxypiperidin-4-yl]benzamide;hydrochloride
PubChem CID135240740
Molecular FormulaC24H32Cl2FN3O2
Molecular Weight484.44 g/mol
Exact Mass483.19
IUPAC Name3-[(3R,4R)-1-[3-(2-chloro-4-fluorophenyl)propyl]-3-[(dimethylamino)methyl]-4-hydroxypiperidin-4-yl]benzamide;hydrochloride
SMILESCN(C)C[C@@H]1CN(CCCc2ccc(F)cc2Cl)CC[C@]1(O)c1cccc(C(N)=O)c1.Cl
InChIInChI=1S/C24H31ClFN3O2.ClH/c1-28(2)15-20-16-29(11-4-6-17-8-9-21(26)14-22(17)25)12-10-24(20,31)19-7-3-5-18(13-19)23(27)30;/h3,5,7-9,13-14,20,31H,4,6,10-12,15-16H2,1-2H3,(H2,27,30);1H/t20-,24+;/m1./s1
InChIKeyKMNMOQKONZQPSJ-UFZJIDKFSA-N
XLogP3.70
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.44
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4R)-3-[(dimethylamino)methyl]-1-[3-(5-fluoro-3-pyridinyl)propyl]-4-hydroxypiperidin-4-yl]benzamide
CID 142404035
3-[3-[(dimethylamino)methyl]-4-hydroxy-1-(2-thiophen-3-ylethyl)piperidin-4-yl]benzamide;hydrochloride
CID 135240428
3-[2-chloro-3-[(dimethylamino)methyl]-2-(4-fluorophenyl)-4-hydroxy-1-propylpiperidin-4-yl]benzamide
CID 135240753
1-benzyl-3-[(dimethylamino)methyl]-4-(3-hydroxyphenyl)piperidin-4-ol
CID 141444113
3-[1-[3-(1-hydroxycyclohexyl)propyl]-3,4-dimethylpiperidin-4-yl]benzamide
CID 11199610
1-[(3R,4S)-3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]-2-(2,4,5-trifluorophenyl)ethanone;hydrochloride
CID 175119456
2-(4-chlorophenyl)-1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]ethanone;hydrochloride
CID 175137147
2-(3-chlorophenyl)-1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-hydroxyphenyl)piperidin-1-yl]ethanone
CID 171344405
(3S,4R)-3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidine-1-carboxylic acid
CID 175115772
3-[1-[3-(1-methoxycyclohexyl)propyl]-3,4-dimethylpiperidin-4-yl]benzamide
CID 11440581
3-[(3S,4S)-1-[2-[3-(1-hydroxycyclohexyl)phenyl]ethyl]-3,4-dimethylpiperidin-4-yl]benzamide
CID 11351026
2-(3-chlorophenyl)-1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]ethanone
CID 163838480

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4R)-1-[3-(2-chloro-4-fluorophenyl)propyl]-3-[(dimethylamino)methyl]-4-hydroxypiperidin-4-yl]benzamide;hydrochloride?
The IUPAC name of 3-[(3R,4R)-1-[3-(2-chloro-4-fluorophenyl)propyl]-3-[(dimethylamino)methyl]-4-hydroxypiperidin-4-yl]benzamide;hydrochloride (CID 135240740) is 3-[(3R,4R)-1-[3-(2-chloro-4-fluorophenyl)propyl]-3-[(dimethylamino)methyl]-4-hydroxypiperidin-4-yl]benzamide;hydrochloride.
What is the SMILES notation for 3-[(3R,4R)-1-[3-(2-chloro-4-fluorophenyl)propyl]-3-[(dimethylamino)methyl]-4-hydroxypiperidin-4-yl]benzamide;hydrochloride?
The canonical SMILES for 3-[(3R,4R)-1-[3-(2-chloro-4-fluorophenyl)propyl]-3-[(dimethylamino)methyl]-4-hydroxypiperidin-4-yl]benzamide;hydrochloride is CN(C)C[C@@H]1CN(CCCc2ccc(F)cc2Cl)CC[C@]1(O)c1cccc(C(N)=O)c1.Cl.
What is the InChIKey of 3-[(3R,4R)-1-[3-(2-chloro-4-fluorophenyl)propyl]-3-[(dimethylamino)methyl]-4-hydroxypiperidin-4-yl]benzamide;hydrochloride?
The InChIKey is KMNMOQKONZQPSJ-UFZJIDKFSA-N. The full InChI is InChI=1S/C24H31ClFN3O2.ClH/c1-28(2)15-20-16-29(11-4-6-17-8-9-21(26)14-22(17)25)12-10-24(20,31)19-7-3-5-18(13-19)23(27)30;/h3,5,7-9,13-14,20,31H,4,6,10-12,15-16H2,1-2H3,(H2,27,30);1H/t20-,24+;/m1./s1.
What are the key properties of 3-[(3R,4R)-1-[3-(2-chloro-4-fluorophenyl)propyl]-3-[(dimethylamino)methyl]-4-hydroxypiperidin-4-yl]benzamide;hydrochloride?
3-[(3R,4R)-1-[3-(2-chloro-4-fluorophenyl)propyl]-3-[(dimethylamino)methyl]-4-hydroxypiperidin-4-yl]benzamide;hydrochloride has a molecular weight of 484.44 g/mol, XLogP of 3.70, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4R)-1-[3-(2-chloro-4-fluorophenyl)propyl]-3-[(dimethylamino)methyl]-4-hydroxypiperidin-4-yl]benzamide;hydrochloride is sourced from PubChem (CID 135240740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).