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

C22H27ClFN3O2 — CID 153277602

IUPAC3-[(3R,4S)-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-/m1/s1
InChIKeyBUMYFXVLLSFRND-XMSQKQJNSA-N
MW419.93 g/mol
LogP2.85
Rot. Bonds6

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

3-[(3R,4S)-1-[(2-chloro-4-fluorophenyl)methyl]-3-[(dimethylamino)methyl]-4-hydroxypiperidin-4-yl]benzamide (PubChem CID 153277602) has the molecular formula C22H27ClFN3O2 and a molecular weight of 419.93 g/mol. Its IUPAC name is 3-[(3R,4S)-1-[(2-chloro-4-fluorophenyl)methyl]-3-[(dimethylamino)methyl]-4-hydroxypiperidin-4-yl]benzamide.

Molecular Properties

Compound Name3-[(3R,4S)-1-[(2-chloro-4-fluorophenyl)methyl]-3-[(dimethylamino)methyl]-4-hydroxypiperidin-4-yl]benzamide
PubChem CID153277602
Molecular FormulaC22H27ClFN3O2
Molecular Weight419.93 g/mol
Exact Mass419.18
IUPAC Name3-[(3R,4S)-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-/m1/s1
InChIKeyBUMYFXVLLSFRND-XMSQKQJNSA-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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Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4S)-1-[(2-chloro-4-fluorophenyl)methyl]-3-[(dimethylamino)methyl]-4-hydroxypiperidin-4-yl]benzamide?
The IUPAC name of 3-[(3R,4S)-1-[(2-chloro-4-fluorophenyl)methyl]-3-[(dimethylamino)methyl]-4-hydroxypiperidin-4-yl]benzamide (CID 153277602) is 3-[(3R,4S)-1-[(2-chloro-4-fluorophenyl)methyl]-3-[(dimethylamino)methyl]-4-hydroxypiperidin-4-yl]benzamide.
What is the SMILES notation for 3-[(3R,4S)-1-[(2-chloro-4-fluorophenyl)methyl]-3-[(dimethylamino)methyl]-4-hydroxypiperidin-4-yl]benzamide?
The canonical SMILES for 3-[(3R,4S)-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-[(3R,4S)-1-[(2-chloro-4-fluorophenyl)methyl]-3-[(dimethylamino)methyl]-4-hydroxypiperidin-4-yl]benzamide?
The InChIKey is BUMYFXVLLSFRND-XMSQKQJNSA-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-/m1/s1.
What are the key properties of 3-[(3R,4S)-1-[(2-chloro-4-fluorophenyl)methyl]-3-[(dimethylamino)methyl]-4-hydroxypiperidin-4-yl]benzamide?
3-[(3R,4S)-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-[(3R,4S)-1-[(2-chloro-4-fluorophenyl)methyl]-3-[(dimethylamino)methyl]-4-hydroxypiperidin-4-yl]benzamide is sourced from PubChem (CID 153277602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).