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

C22H27ClFN3O2 — CID 147153890

IUPAC3-[(3S,4R)-1-[(2-chloro-4-fluorophenyl)methyl]-3-[(dimethylamino)methyl]-4-hydroxypiperidin-4-yl]benzamide
SMILESCN(C)C[C@H]1CN(Cc2ccc(F)cc2Cl)CC[C@]1(O)c1cccc(C(N)=O)c1
InChIInChI=1S/C22H27ClFN3O2/c1-26(2)13-18-14-27(12-16-6-7-19(24)11-20(16)23)9-8-22(18,29)17-5-3-4-15(10-17)21(25)28/h3-7,10-11,18,29H,8-9,12-14H2,1-2H3,(H2,25,28)/t18-,22-/m0/s1
InChIKeyBUMYFXVLLSFRND-AVRDEDQJSA-N
MW419.93 g/mol
LogP2.85
Rot. Bonds6

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

3-[(3S,4R)-1-[(2-chloro-4-fluorophenyl)methyl]-3-[(dimethylamino)methyl]-4-hydroxypiperidin-4-yl]benzamide (PubChem CID 147153890) has the molecular formula C22H27ClFN3O2 and a molecular weight of 419.93 g/mol. Its IUPAC name is 3-[(3S,4R)-1-[(2-chloro-4-fluorophenyl)methyl]-3-[(dimethylamino)methyl]-4-hydroxypiperidin-4-yl]benzamide.

Molecular Properties

Compound Name3-[(3S,4R)-1-[(2-chloro-4-fluorophenyl)methyl]-3-[(dimethylamino)methyl]-4-hydroxypiperidin-4-yl]benzamide
PubChem CID147153890
Molecular FormulaC22H27ClFN3O2
Molecular Weight419.93 g/mol
Exact Mass419.18
IUPAC Name3-[(3S,4R)-1-[(2-chloro-4-fluorophenyl)methyl]-3-[(dimethylamino)methyl]-4-hydroxypiperidin-4-yl]benzamide
SMILESCN(C)C[C@H]1CN(Cc2ccc(F)cc2Cl)CC[C@]1(O)c1cccc(C(N)=O)c1
InChIInChI=1S/C22H27ClFN3O2/c1-26(2)13-18-14-27(12-16-6-7-19(24)11-20(16)23)9-8-22(18,29)17-5-3-4-15(10-17)21(25)28/h3-7,10-11,18,29H,8-9,12-14H2,1-2H3,(H2,25,28)/t18-,22-/m0/s1
InChIKeyBUMYFXVLLSFRND-AVRDEDQJSA-N
XLogP2.85
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.93
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(2-Chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 68568959
N-{2-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-ethyl}-4-fluoro-benzamide
CID 13900361
N-[3-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-oxopropyl]benzamide
CID 59444242
3-(1-(2-Chloro-4-fluorobenzyl)-3-((dimethylamino)methyl)-4-hydroxypiperidin-4-yl)benzamide
CID 135240436
3-[(3R,4S)-1-[(2-chloro-4-fluorophenyl)methyl]-3-[(dimethylamino)methyl]-4-hydroxypiperidin-4-yl]benzamide
CID 153277602
N-(4-((S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl)-3-methyl-4-oxobutan-2-yl)benzamide
CID 59444196
3-(3-((Dimethylamino)methyl)-4-hydroxy-1-phenethylpiperidin-4-yl)benzamide
CID 146223838
[3,5-Bis(trifluoromethyl)phenyl]-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methanone
CID 2809531
3-[1-(2-Chloro-6-fluorobenzoyl)piperidin-3-YL]benzoic acid
CID 72892973
2-chloro-6-fluoro-N-[2-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]ethyl]benzamide
CID 16676886
N-[(S)-2-cyclopropyl-2-hydroxy-2-phenylethyl]2-chloro-4-fluorobenzamide
CID 95379393
{4-[2-Amino-1-(3-chloro-phenyl)-ethyl]-4-hydroxy-piperidin-1-yl}-(3,5-bis-trifluoromethyl-phenyl)-methanone
CID 11352416

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4R)-1-[(2-chloro-4-fluorophenyl)methyl]-3-[(dimethylamino)methyl]-4-hydroxypiperidin-4-yl]benzamide?
The IUPAC name of 3-[(3S,4R)-1-[(2-chloro-4-fluorophenyl)methyl]-3-[(dimethylamino)methyl]-4-hydroxypiperidin-4-yl]benzamide (CID 147153890) is 3-[(3S,4R)-1-[(2-chloro-4-fluorophenyl)methyl]-3-[(dimethylamino)methyl]-4-hydroxypiperidin-4-yl]benzamide.
What is the SMILES notation for 3-[(3S,4R)-1-[(2-chloro-4-fluorophenyl)methyl]-3-[(dimethylamino)methyl]-4-hydroxypiperidin-4-yl]benzamide?
The canonical SMILES for 3-[(3S,4R)-1-[(2-chloro-4-fluorophenyl)methyl]-3-[(dimethylamino)methyl]-4-hydroxypiperidin-4-yl]benzamide is CN(C)C[C@H]1CN(Cc2ccc(F)cc2Cl)CC[C@]1(O)c1cccc(C(N)=O)c1.
What is the InChIKey of 3-[(3S,4R)-1-[(2-chloro-4-fluorophenyl)methyl]-3-[(dimethylamino)methyl]-4-hydroxypiperidin-4-yl]benzamide?
The InChIKey is BUMYFXVLLSFRND-AVRDEDQJSA-N. The full InChI is InChI=1S/C22H27ClFN3O2/c1-26(2)13-18-14-27(12-16-6-7-19(24)11-20(16)23)9-8-22(18,29)17-5-3-4-15(10-17)21(25)28/h3-7,10-11,18,29H,8-9,12-14H2,1-2H3,(H2,25,28)/t18-,22-/m0/s1.
What are the key properties of 3-[(3S,4R)-1-[(2-chloro-4-fluorophenyl)methyl]-3-[(dimethylamino)methyl]-4-hydroxypiperidin-4-yl]benzamide?
3-[(3S,4R)-1-[(2-chloro-4-fluorophenyl)methyl]-3-[(dimethylamino)methyl]-4-hydroxypiperidin-4-yl]benzamide has a molecular weight of 419.93 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4R)-1-[(2-chloro-4-fluorophenyl)methyl]-3-[(dimethylamino)methyl]-4-hydroxypiperidin-4-yl]benzamide is sourced from PubChem (CID 147153890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).