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

C28H32F3N3O3 — CID 11627691

IUPACN-[2-(4-methoxyphenoxy)ethyl]-2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide
SMILESCOc1ccc(OCCNC(=O)CC2CCN(Cc3ccn(-c4ccc(C(F)(F)F)cc4)c3)CC2)cc1
InChIInChI=1S/C28H32F3N3O3/c1-36-25-6-8-26(9-7-25)37-17-13-32-27(35)18-21-10-14-33(15-11-21)19-22-12-16-34(20-22)24-4-2-23(3-5-24)28(29,30)31/h2-9,12,16,20-21H,10-11,13-15,17-19H2,1H3,(H,32,35)
InChIKeyRUQKKHCCOMAYBA-UHFFFAOYSA-N
MW515.58 g/mol
LogP5.30
Rot. Bonds10

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

N-[2-(4-methoxyphenoxy)ethyl]-2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide (PubChem CID 11627691) has the molecular formula C28H32F3N3O3 and a molecular weight of 515.58 g/mol. Its IUPAC name is N-[2-(4-methoxyphenoxy)ethyl]-2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide.

Molecular Properties

Compound NameN-[2-(4-methoxyphenoxy)ethyl]-2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide
PubChem CID11627691
Molecular FormulaC28H32F3N3O3
Molecular Weight515.58 g/mol
Exact Mass515.24
IUPAC NameN-[2-(4-methoxyphenoxy)ethyl]-2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide
SMILESCOc1ccc(OCCNC(=O)CC2CCN(Cc3ccn(-c4ccc(C(F)(F)F)cc4)c3)CC2)cc1
InChIInChI=1S/C28H32F3N3O3/c1-36-25-6-8-26(9-7-25)37-17-13-32-27(35)18-21-10-14-33(15-11-21)19-22-12-16-34(20-22)24-4-2-23(3-5-24)28(29,30)31/h2-9,12,16,20-21H,10-11,13-15,17-19H2,1H3,(H,32,35)
InChIKeyRUQKKHCCOMAYBA-UHFFFAOYSA-N
XLogP5.30
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.58
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methoxyphenoxy)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]azetidine-1-carboxamide
CID 45272816
1-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]-2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]ethanone
CID 45269996
tert-butyl N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]carbamate
CID 11669010
3,4-difluorophenol;2-(3,4-difluorophenoxy)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide
CID 87873856
N-(2-methoxyethyl)-3-[1-[[1-(4-methoxyphenyl)imidazol-2-yl]methyl]piperidin-4-yl]propanamide
CID 26394300
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]acetamide
CID 119736772
N-(1,3-benzodioxol-5-ylmethyl)-1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidine-4-carboxamide
CID 11511427
N-[2-(4-methoxyphenoxy)ethyl]-3-(4-methylpiperidin-1-yl)propanamide
CID 109014538
2-(1-cyclopropylpiperidin-4-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 110754765
2-(2,5-dimethoxyphenyl)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]acetamide
CID 78892262
3-phenyl-3-[[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]carbamoylamino]propanoic acid
CID 45268644
N-[phenyl(pyridin-2-yl)methyl]-1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidine-4-carboxamide
CID 11548096

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxyphenoxy)ethyl]-2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide?
The IUPAC name of N-[2-(4-methoxyphenoxy)ethyl]-2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide (CID 11627691) is N-[2-(4-methoxyphenoxy)ethyl]-2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide.
What is the SMILES notation for N-[2-(4-methoxyphenoxy)ethyl]-2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide?
The canonical SMILES for N-[2-(4-methoxyphenoxy)ethyl]-2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide is COc1ccc(OCCNC(=O)CC2CCN(Cc3ccn(-c4ccc(C(F)(F)F)cc4)c3)CC2)cc1.
What is the InChIKey of N-[2-(4-methoxyphenoxy)ethyl]-2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide?
The InChIKey is RUQKKHCCOMAYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N3O3/c1-36-25-6-8-26(9-7-25)37-17-13-32-27(35)18-21-10-14-33(15-11-21)19-22-12-16-34(20-22)24-4-2-23(3-5-24)28(29,30)31/h2-9,12,16,20-21H,10-11,13-15,17-19H2,1H3,(H,32,35).
What are the key properties of N-[2-(4-methoxyphenoxy)ethyl]-2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide?
N-[2-(4-methoxyphenoxy)ethyl]-2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide has a molecular weight of 515.58 g/mol, XLogP of 5.30, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyphenoxy)ethyl]-2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide is sourced from PubChem (CID 11627691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).