N-[6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-methylpiperidin-3-yl]-2-chloroacetamide

C19H23ClF6N2O2 — CID 23574934

IUPACN-[6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-methylpiperidin-3-yl]-2-chloroacetamide
SMILESCC(OCC1(C)CCC(NC(=O)CCl)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C19H23ClF6N2O2/c1-11(12-5-13(18(21,22)23)7-14(6-12)19(24,25)26)30-10-17(2)4-3-15(9-27-17)28-16(29)8-20/h5-7,11,15,27H,3-4,8-10H2,1-2H3,(H,28,29)
InChIKeyAUAYSCOSLLKTHJ-UHFFFAOYSA-N
MW460.85 g/mol
LogP4.67
Rot. Bonds6

About N-[6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-methylpiperidin-3-yl]-2-chloroacetamide

N-[6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-methylpiperidin-3-yl]-2-chloroacetamide (PubChem CID 23574934) has the molecular formula C19H23ClF6N2O2 and a molecular weight of 460.85 g/mol. Its IUPAC name is N-[6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-methylpiperidin-3-yl]-2-chloroacetamide.

Molecular Properties

Compound NameN-[6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-methylpiperidin-3-yl]-2-chloroacetamide
PubChem CID23574934
Molecular FormulaC19H23ClF6N2O2
Molecular Weight460.85 g/mol
Exact Mass460.14
IUPAC NameN-[6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-methylpiperidin-3-yl]-2-chloroacetamide
SMILESCC(OCC1(C)CCC(NC(=O)CCl)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C19H23ClF6N2O2/c1-11(12-5-13(18(21,22)23)7-14(6-12)19(24,25)26)30-10-17(2)4-3-15(9-27-17)28-16(29)8-20/h5-7,11,15,27H,3-4,8-10H2,1-2H3,(H,28,29)
InChIKeyAUAYSCOSLLKTHJ-UHFFFAOYSA-N
XLogP4.67
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.85
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[(3S,6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-methylpiperidin-3-yl]-3-(chloromethyl)urea
CID 59088548
N-[(6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-methylpiperidin-3-yl]cyclopropanecarboxamide
CID 58633833
[(6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-methylpiperidin-3-yl] acetate
CID 58633917
2-chloro-N-[(3S,6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]acetamide
CID 58238855
6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-3,6-dimethylpiperidin-3-ol
CID 23574831
N-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-2,2-dimethylpropanamide
CID 58633888
N-[6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-phenylpiperidin-3-yl]-2,2-dimethylpropanamide
CID 23574943
3-[(3S,6S)-6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-phenylpiperidin-3-yl]-1,1-dimethylurea
CID 88947957
2-[[6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-methylpiperidin-3-yl]amino]pyridine-3-carbonitrile
CID 23574765
(3S,6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(carbamoylamino)-6-methylpiperidine-3-carboxamide
CID 58633900
N-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]pyrrolidine-1-carboxamide
CID 58633736
6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-3-(2,2-dimethylpropanoylamino)-6-methylpiperidine-3-carboxamide
CID 23574828

Frequently Asked Questions

What is the IUPAC name of N-[6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-methylpiperidin-3-yl]-2-chloroacetamide?
The IUPAC name of N-[6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-methylpiperidin-3-yl]-2-chloroacetamide (CID 23574934) is N-[6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-methylpiperidin-3-yl]-2-chloroacetamide.
What is the SMILES notation for N-[6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-methylpiperidin-3-yl]-2-chloroacetamide?
The canonical SMILES for N-[6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-methylpiperidin-3-yl]-2-chloroacetamide is CC(OCC1(C)CCC(NC(=O)CCl)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-methylpiperidin-3-yl]-2-chloroacetamide?
The InChIKey is AUAYSCOSLLKTHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClF6N2O2/c1-11(12-5-13(18(21,22)23)7-14(6-12)19(24,25)26)30-10-17(2)4-3-15(9-27-17)28-16(29)8-20/h5-7,11,15,27H,3-4,8-10H2,1-2H3,(H,28,29).
What are the key properties of N-[6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-methylpiperidin-3-yl]-2-chloroacetamide?
N-[6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-methylpiperidin-3-yl]-2-chloroacetamide has a molecular weight of 460.85 g/mol, XLogP of 4.67, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-methylpiperidin-3-yl]-2-chloroacetamide is sourced from PubChem (CID 23574934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).