2-[2-[(3S)-3-(3,4-dichlorophenyl)piperidin-3-yl]ethylamino]-3,3,3-trifluoro-N,N-dimethylpropanamide

C18H24Cl2F3N3O — CID 46244219

IUPAC2-[2-[(3S)-3-(3,4-dichlorophenyl)piperidin-3-yl]ethylamino]-3,3,3-trifluoro-N,N-dimethylpropanamide
SMILESCN(C)C(=O)C(NCC[C@]1(c2ccc(Cl)c(Cl)c2)CCCNC1)C(F)(F)F
InChIInChI=1S/C18H24Cl2F3N3O/c1-26(2)16(27)15(18(21,22)23)25-9-7-17(6-3-8-24-11-17)12-4-5-13(19)14(20)10-12/h4-5,10,15,24-25H,3,6-9,11H2,1-2H3/t15?,17-/m1/s1
InChIKeyJPEGCPCODZGPSR-OMOCHNIRSA-N
MW426.31 g/mol
LogP3.61
Rot. Bonds6

About 2-[2-[(3S)-3-(3,4-dichlorophenyl)piperidin-3-yl]ethylamino]-3,3,3-trifluoro-N,N-dimethylpropanamide

2-[2-[(3S)-3-(3,4-dichlorophenyl)piperidin-3-yl]ethylamino]-3,3,3-trifluoro-N,N-dimethylpropanamide (PubChem CID 46244219) has the molecular formula C18H24Cl2F3N3O and a molecular weight of 426.31 g/mol. Its IUPAC name is 2-[2-[(3S)-3-(3,4-dichlorophenyl)piperidin-3-yl]ethylamino]-3,3,3-trifluoro-N,N-dimethylpropanamide.

Molecular Properties

Compound Name2-[2-[(3S)-3-(3,4-dichlorophenyl)piperidin-3-yl]ethylamino]-3,3,3-trifluoro-N,N-dimethylpropanamide
PubChem CID46244219
Molecular FormulaC18H24Cl2F3N3O
Molecular Weight426.31 g/mol
Exact Mass425.12
IUPAC Name2-[2-[(3S)-3-(3,4-dichlorophenyl)piperidin-3-yl]ethylamino]-3,3,3-trifluoro-N,N-dimethylpropanamide
SMILESCN(C)C(=O)C(NCC[C@]1(c2ccc(Cl)c(Cl)c2)CCCNC1)C(F)(F)F
InChIInChI=1S/C18H24Cl2F3N3O/c1-26(2)16(27)15(18(21,22)23)25-9-7-17(6-3-8-24-11-17)12-4-5-13(19)14(20)10-12/h4-5,10,15,24-25H,3,6-9,11H2,1-2H3/t15?,17-/m1/s1
InChIKeyJPEGCPCODZGPSR-OMOCHNIRSA-N
XLogP3.61
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.31
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[2-[(3S)-3-(3,4-dichlorophenyl)piperidin-3-yl]ethylamino]-3,3,3-trifluoro-N,N-dimethylpropanamide with MolForge

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Related Compounds

N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide
CID 24758173
N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-1-oxobutan-2-yl]-3-methylbutanamide
CID 24758743
N-[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylpropanamide
CID 24759740
(2S)-N-[(3S)-1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl]-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanamide
CID 57397777
Antifungal agent 18
CID 163198556
N-cyclohexyl-3-((3,4-dichlorophenethyl)amino)-N-(2-((3-(piperidin-1-yl)propyl)amino)ethyl)propanamide
CID 118692869
N-[2-[[1-[1-(3,4-dichlorophenyl)cyclobutyl]-3-methylbutyl]amino]ethyl]butanamide
CID 56596345
US9296681, 33a-Racemic
CID 76371502
US9980929, Example 44
CID 122521904
US9980929, Example 15
CID 122521919
US9980929, Example 1
CID 132188990
1-[[1-[2-(3,4-Dichlorophenyl)ethyl]piperidin-4-yl]methyl]piperazine-2,3-dione
CID 45281024

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3S)-3-(3,4-dichlorophenyl)piperidin-3-yl]ethylamino]-3,3,3-trifluoro-N,N-dimethylpropanamide?
The IUPAC name of 2-[2-[(3S)-3-(3,4-dichlorophenyl)piperidin-3-yl]ethylamino]-3,3,3-trifluoro-N,N-dimethylpropanamide (CID 46244219) is 2-[2-[(3S)-3-(3,4-dichlorophenyl)piperidin-3-yl]ethylamino]-3,3,3-trifluoro-N,N-dimethylpropanamide.
What is the SMILES notation for 2-[2-[(3S)-3-(3,4-dichlorophenyl)piperidin-3-yl]ethylamino]-3,3,3-trifluoro-N,N-dimethylpropanamide?
The canonical SMILES for 2-[2-[(3S)-3-(3,4-dichlorophenyl)piperidin-3-yl]ethylamino]-3,3,3-trifluoro-N,N-dimethylpropanamide is CN(C)C(=O)C(NCC[C@]1(c2ccc(Cl)c(Cl)c2)CCCNC1)C(F)(F)F.
What is the InChIKey of 2-[2-[(3S)-3-(3,4-dichlorophenyl)piperidin-3-yl]ethylamino]-3,3,3-trifluoro-N,N-dimethylpropanamide?
The InChIKey is JPEGCPCODZGPSR-OMOCHNIRSA-N. The full InChI is InChI=1S/C18H24Cl2F3N3O/c1-26(2)16(27)15(18(21,22)23)25-9-7-17(6-3-8-24-11-17)12-4-5-13(19)14(20)10-12/h4-5,10,15,24-25H,3,6-9,11H2,1-2H3/t15?,17-/m1/s1.
What are the key properties of 2-[2-[(3S)-3-(3,4-dichlorophenyl)piperidin-3-yl]ethylamino]-3,3,3-trifluoro-N,N-dimethylpropanamide?
2-[2-[(3S)-3-(3,4-dichlorophenyl)piperidin-3-yl]ethylamino]-3,3,3-trifluoro-N,N-dimethylpropanamide has a molecular weight of 426.31 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3S)-3-(3,4-dichlorophenyl)piperidin-3-yl]ethylamino]-3,3,3-trifluoro-N,N-dimethylpropanamide is sourced from PubChem (CID 46244219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).