N-[2-(3-chlorophenoxy)ethyl]-1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-amine

C25H27ClF3N3O — CID 44562481

IUPACN-[2-(3-chlorophenoxy)ethyl]-1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-amine
SMILESFC(F)(F)c1ccc(-n2ccc(CN3CCC(NCCOc4cccc(Cl)c4)CC3)c2)cc1
InChIInChI=1S/C25H27ClF3N3O/c26-21-2-1-3-24(16-21)33-15-11-30-22-9-12-31(13-10-22)17-19-8-14-32(18-19)23-6-4-20(5-7-23)25(27,28)29/h1-8,14,16,18,22,30H,9-13,15,17H2
InChIKeyRTDPEIGWTJIPLT-UHFFFAOYSA-N
MW477.96 g/mol
LogP5.78
Rot. Bonds8

About N-[2-(3-chlorophenoxy)ethyl]-1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-amine

N-[2-(3-chlorophenoxy)ethyl]-1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-amine (PubChem CID 44562481) has the molecular formula C25H27ClF3N3O and a molecular weight of 477.96 g/mol. Its IUPAC name is N-[2-(3-chlorophenoxy)ethyl]-1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-amine.

Molecular Properties

Compound NameN-[2-(3-chlorophenoxy)ethyl]-1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-amine
PubChem CID44562481
Molecular FormulaC25H27ClF3N3O
Molecular Weight477.96 g/mol
Exact Mass477.18
IUPAC NameN-[2-(3-chlorophenoxy)ethyl]-1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-amine
SMILESFC(F)(F)c1ccc(-n2ccc(CN3CCC(NCCOc4cccc(Cl)c4)CC3)c2)cc1
InChIInChI=1S/C25H27ClF3N3O/c26-21-2-1-3-24(16-21)33-15-11-30-22-9-12-31(13-10-22)17-19-8-14-32(18-19)23-6-4-20(5-7-23)25(27,28)29/h1-8,14,16,18,22,30H,9-13,15,17H2
InChIKeyRTDPEIGWTJIPLT-UHFFFAOYSA-N
XLogP5.78
TPSA29.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.96
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-3-[(E)-2-(2-fluoro-4-pyridinyl)ethenyl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine
CID 11393459
2-(3-chlorophenoxy)-N-(1-((1-(4-cyanophenyl)-1H-pyrrol-3-yl)methyl)piperidin-4-yl)acetamide
CID 11510669
2-(3-chlorophenoxy)-N-(1-((1-(4-(trifluoromethoxy)phenyl)-1H-pyrrol-3-yl)methyl)piperidin-4-yl)acetamide
CID 11511776
2-(3-chlorophenoxy)-N-[1-(4-pyridin-2-ylbenzyl)piperidin-4-yl]acetamide
CID 11561155
2-(3-Chlorophenoxy)-n-{1-[3-(1h-pyrrol-1-yl)benzyl]piperidin-4-yl}acetamide
CID 11604236
2-(3-Chlorophenoxy)-n-(1-{[1-(4-methoxyphenyl)-1h-pyrrol-3-yl]methyl}piperidin-4-yl)acetamide
CID 11633862
2-(3-chlorophenoxy)-N-(1-((1-(4-(trifluoromethyl)phenyl)-1H-pyrrol-3-yl)methyl)azetidin-3-yl)acetamide
CID 11634061
2-(3-chlorophenoxy)-N-{1-[(1-phenyl-1H-pyrrol-3-yl)methyl]piperidin-4-yl}acetamide
CID 11676200
2-(3-chlorophenoxy)-N-methyl-N-(1-((1-(4-(trifluoromethyl)phenyl)-1H-pyrrol-3-yl)methyl)piperidin-4-yl)acetamide
CID 11677806
2-(3-chlorophenoxy)-N-(1-((1-(4-(trifluoromethyl)phenyl)-1H-pyrrol-3-yl)methyl)piperidin-4-yl)acetamide
CID 11712898
2-(4-Chloro-phenyl)-5-[4-(2-pyrrolidin-1-yl-ethoxy)-phenylethynyl]-pyridine
CID 59835909
(2S)-1-[[6-chloro-5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]-3-phenylpropan-2-amine
CID 44340648

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chlorophenoxy)ethyl]-1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-amine?
The IUPAC name of N-[2-(3-chlorophenoxy)ethyl]-1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-amine (CID 44562481) is N-[2-(3-chlorophenoxy)ethyl]-1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-amine.
What is the SMILES notation for N-[2-(3-chlorophenoxy)ethyl]-1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-amine?
The canonical SMILES for N-[2-(3-chlorophenoxy)ethyl]-1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-amine is FC(F)(F)c1ccc(-n2ccc(CN3CCC(NCCOc4cccc(Cl)c4)CC3)c2)cc1.
What is the InChIKey of N-[2-(3-chlorophenoxy)ethyl]-1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-amine?
The InChIKey is RTDPEIGWTJIPLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClF3N3O/c26-21-2-1-3-24(16-21)33-15-11-30-22-9-12-31(13-10-22)17-19-8-14-32(18-19)23-6-4-20(5-7-23)25(27,28)29/h1-8,14,16,18,22,30H,9-13,15,17H2.
What are the key properties of N-[2-(3-chlorophenoxy)ethyl]-1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-amine?
N-[2-(3-chlorophenoxy)ethyl]-1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-amine has a molecular weight of 477.96 g/mol, XLogP of 5.78, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chlorophenoxy)ethyl]-1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-amine is sourced from PubChem (CID 44562481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).