N-[[(3S,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-3-(dimethylamino)piperidin-4-yl]methyl]acetamide

C17H25ClFN3O — CID 91920897

IUPACN-[[(3S,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-3-(dimethylamino)piperidin-4-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1CCN(Cc2cccc(Cl)c2F)C[C@H]1N(C)C
InChIInChI=1S/C17H25ClFN3O/c1-12(23)20-9-13-7-8-22(11-16(13)21(2)3)10-14-5-4-6-15(18)17(14)19/h4-6,13,16H,7-11H2,1-3H3,(H,20,23)/t13-,16-/m1/s1
InChIKeyPOQUMDKXNKSDLU-CZUORRHYSA-N
MW341.86 g/mol
LogP2.37
Rot. Bonds5

About N-[[(3S,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-3-(dimethylamino)piperidin-4-yl]methyl]acetamide

N-[[(3S,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-3-(dimethylamino)piperidin-4-yl]methyl]acetamide (PubChem CID 91920897) has the molecular formula C17H25ClFN3O and a molecular weight of 341.86 g/mol. Its IUPAC name is N-[[(3S,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-3-(dimethylamino)piperidin-4-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(3S,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-3-(dimethylamino)piperidin-4-yl]methyl]acetamide
PubChem CID91920897
Molecular FormulaC17H25ClFN3O
Molecular Weight341.86 g/mol
Exact Mass341.17
IUPAC NameN-[[(3S,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-3-(dimethylamino)piperidin-4-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1CCN(Cc2cccc(Cl)c2F)C[C@H]1N(C)C
InChIInChI=1S/C17H25ClFN3O/c1-12(23)20-9-13-7-8-22(11-16(13)21(2)3)10-14-5-4-6-15(18)17(14)19/h4-6,13,16H,7-11H2,1-3H3,(H,20,23)/t13-,16-/m1/s1
InChIKeyPOQUMDKXNKSDLU-CZUORRHYSA-N
XLogP2.37
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.86
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-3-(dimethylamino)piperidin-4-yl]methyl]acetamide?
The IUPAC name of N-[[(3S,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-3-(dimethylamino)piperidin-4-yl]methyl]acetamide (CID 91920897) is N-[[(3S,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-3-(dimethylamino)piperidin-4-yl]methyl]acetamide.
What is the SMILES notation for N-[[(3S,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-3-(dimethylamino)piperidin-4-yl]methyl]acetamide?
The canonical SMILES for N-[[(3S,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-3-(dimethylamino)piperidin-4-yl]methyl]acetamide is CC(=O)NC[C@H]1CCN(Cc2cccc(Cl)c2F)C[C@H]1N(C)C.
What is the InChIKey of N-[[(3S,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-3-(dimethylamino)piperidin-4-yl]methyl]acetamide?
The InChIKey is POQUMDKXNKSDLU-CZUORRHYSA-N. The full InChI is InChI=1S/C17H25ClFN3O/c1-12(23)20-9-13-7-8-22(11-16(13)21(2)3)10-14-5-4-6-15(18)17(14)19/h4-6,13,16H,7-11H2,1-3H3,(H,20,23)/t13-,16-/m1/s1.
What are the key properties of N-[[(3S,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-3-(dimethylamino)piperidin-4-yl]methyl]acetamide?
N-[[(3S,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-3-(dimethylamino)piperidin-4-yl]methyl]acetamide has a molecular weight of 341.86 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-3-(dimethylamino)piperidin-4-yl]methyl]acetamide is sourced from PubChem (CID 91920897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).