2-(2-chloro-4-fluorophenyl)-N-ethyl-N-piperidin-4-ylacetamide;2,2,2-trifluoroacetic acid

C17H21ClF4N2O3 — CID 70177349

IUPAC2-(2-chloro-4-fluorophenyl)-N-ethyl-N-piperidin-4-ylacetamide;2,2,2-trifluoroacetic acid
SMILESCCN(C(=O)Cc1ccc(F)cc1Cl)C1CCNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H20ClFN2O.C2HF3O2/c1-2-19(13-5-7-18-8-6-13)15(20)9-11-3-4-12(17)10-14(11)16;3-2(4,5)1(6)7/h3-4,10,13,18H,2,5-9H2,1H3;(H,6,7)
InChIKeyQFIAFDYOKNVEIK-UHFFFAOYSA-N
MW412.81 g/mol
LogP3.26
Rot. Bonds4

About 2-(2-chloro-4-fluorophenyl)-N-ethyl-N-piperidin-4-ylacetamide;2,2,2-trifluoroacetic acid

2-(2-chloro-4-fluorophenyl)-N-ethyl-N-piperidin-4-ylacetamide;2,2,2-trifluoroacetic acid (PubChem CID 70177349) has the molecular formula C17H21ClF4N2O3 and a molecular weight of 412.81 g/mol. Its IUPAC name is 2-(2-chloro-4-fluorophenyl)-N-ethyl-N-piperidin-4-ylacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(2-chloro-4-fluorophenyl)-N-ethyl-N-piperidin-4-ylacetamide;2,2,2-trifluoroacetic acid
PubChem CID70177349
Molecular FormulaC17H21ClF4N2O3
Molecular Weight412.81 g/mol
Exact Mass412.12
IUPAC Name2-(2-chloro-4-fluorophenyl)-N-ethyl-N-piperidin-4-ylacetamide;2,2,2-trifluoroacetic acid
SMILESCCN(C(=O)Cc1ccc(F)cc1Cl)C1CCNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H20ClFN2O.C2HF3O2/c1-2-19(13-5-7-18-8-6-13)15(20)9-11-3-4-12(17)10-14(11)16;3-2(4,5)1(6)7/h3-4,10,13,18H,2,5-9H2,1H3;(H,6,7)
InChIKeyQFIAFDYOKNVEIK-UHFFFAOYSA-N
XLogP3.26
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.81
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-benzylpiperidin-4-yl)-2-(2-chloro-6-fluorophenyl)acetamide
CID 17173959
3-[3,5-bis(trifluoromethyl)phenyl]-N-[(2-chlorophenyl)methyl]-N-piperidin-4-ylpropanamide
CID 44322525
(2S,3S)-2-amino-3-(4-chloro-2-fluorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one;2,2,2-trifluoroacetic acid
CID 49797043
(2S,3S)-2-amino-3-[4-(2-chlorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one;2,2,2-trifluoroacetic acid
CID 49797091
3-acetamido-N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-3-phenylpropanamide
CID 4884406
(2S,3S)-2-amino-3-(3-chloro-4-fluorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one;2,2,2-trifluoroacetic acid
CID 49797051
(2S,3S)-2-amino-3-(2-chloro-4-fluorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one;2,2,2-trifluoroacetic acid
CID 49797054
2-(2-Chlorophenyl)-2-(2-piperidin-1-ylethyl)-4-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]butanamide
CID 15035420
2-(2-chloro-6-fluorophenyl)-N-(1-methylpiperidin-4-yl)acetamide
CID 2712694
3-[[2-(2-Chloro-6-fluorophenyl)acetyl]amino]propanoic acid
CID 3476851
1-[2-(4-chlorophenyl)acetyl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
CID 49721873
2-(2-chloro-4-fluorophenyl)-N-[(3R*,4R*)-3-hydroxypiperidin-4-yl]acetamide
CID 70753664

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-fluorophenyl)-N-ethyl-N-piperidin-4-ylacetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(2-chloro-4-fluorophenyl)-N-ethyl-N-piperidin-4-ylacetamide;2,2,2-trifluoroacetic acid (CID 70177349) is 2-(2-chloro-4-fluorophenyl)-N-ethyl-N-piperidin-4-ylacetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(2-chloro-4-fluorophenyl)-N-ethyl-N-piperidin-4-ylacetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(2-chloro-4-fluorophenyl)-N-ethyl-N-piperidin-4-ylacetamide;2,2,2-trifluoroacetic acid is CCN(C(=O)Cc1ccc(F)cc1Cl)C1CCNCC1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(2-chloro-4-fluorophenyl)-N-ethyl-N-piperidin-4-ylacetamide;2,2,2-trifluoroacetic acid?
The InChIKey is QFIAFDYOKNVEIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClFN2O.C2HF3O2/c1-2-19(13-5-7-18-8-6-13)15(20)9-11-3-4-12(17)10-14(11)16;3-2(4,5)1(6)7/h3-4,10,13,18H,2,5-9H2,1H3;(H,6,7).
What are the key properties of 2-(2-chloro-4-fluorophenyl)-N-ethyl-N-piperidin-4-ylacetamide;2,2,2-trifluoroacetic acid?
2-(2-chloro-4-fluorophenyl)-N-ethyl-N-piperidin-4-ylacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 412.81 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-fluorophenyl)-N-ethyl-N-piperidin-4-ylacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70177349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).