[4-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]piperazin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone

C22H26F3N3O2 — CID 11683222

IUPAC[4-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]piperazin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
SMILESCOc1ccc(C(C)N2CCN(C(=O)c3ccc(C(F)(F)F)nc3)CC2)c(C)c1C
InChIInChI=1S/C22H26F3N3O2/c1-14-15(2)19(30-4)7-6-18(14)16(3)27-9-11-28(12-10-27)21(29)17-5-8-20(26-13-17)22(23,24)25/h5-8,13,16H,9-12H2,1-4H3
InChIKeyQQEBMMPJZMSKIO-UHFFFAOYSA-N
MW421.46 g/mol
LogP4.24
Rot. Bonds4

About [4-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]piperazin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone

[4-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]piperazin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone (PubChem CID 11683222) has the molecular formula C22H26F3N3O2 and a molecular weight of 421.46 g/mol. Its IUPAC name is [4-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]piperazin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[4-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]piperazin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
PubChem CID11683222
Molecular FormulaC22H26F3N3O2
Molecular Weight421.46 g/mol
Exact Mass421.20
IUPAC Name[4-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]piperazin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
SMILESCOc1ccc(C(C)N2CCN(C(=O)c3ccc(C(F)(F)F)nc3)CC2)c(C)c1C
InChIInChI=1S/C22H26F3N3O2/c1-14-15(2)19(30-4)7-6-18(14)16(3)27-9-11-28(12-10-27)21(29)17-5-8-20(26-13-17)22(23,24)25/h5-8,13,16H,9-12H2,1-4H3
InChIKeyQQEBMMPJZMSKIO-UHFFFAOYSA-N
XLogP4.24
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]piperazin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone with MolForge

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Related Compounds

(4-(Difluoromethoxy)-3-(2-(2-pyridinyl)ethynyl)phenyl)(5,7-dihydro-6H-pyrrolo(3,4-b)pyridin-6-yl)methanone
CID 59548652
6-(3-methoxyphenyl)-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyridine-3-carboxamide
CID 59743926
N-[(3,4-dimethoxyphenyl)methyl]-5-(3-fluoro-5-methylphenyl)-2-pyridin-3-ylpyridine-3-carboxamide
CID 25060899
6-(2-fluoranylpyridin-4-yl)-~{N}-[(1~{R})-1-(3-methoxyphenyl)ethyl]pyridine-3-carboxamide
CID 168276974
(4-Methoxyphenyl)(4-(2-(pyridin-2-yl)ethyl)piperazin-1-yl)methanone hydrochloride
CID 24761156
N-((5-(4-fluoro-2-methoxyphenyl)pyridin-3-yl)methyl)picolinamide
CID 54587759
N-(5,6,7,8-Tetrahydro-6,8,8-trimethyl[1,6]naphthyridin-3-yl)-4-methoxy-3-trifluoromethylbenzamide
CID 9908559
6-[4-(4-fluorophenoxy)phenyl]-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide
CID 10273574
5-(3,5-dimethylphenyl)-N-[(3-methoxyphenyl)methyl]-2-pyridin-3-ylpyridine-3-carboxamide
CID 25060382
5-(3,5-dimethylphenyl)-N-[(4-methoxyphenyl)methyl]-2-pyridin-3-ylpyridine-3-carboxamide
CID 25060384
5-(3,5-difluorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-2-pyridin-3-ylpyridine-3-carboxamide
CID 25060900
7-methoxy-3-oxo-2-(2-pyridin-2-ylethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44545166

Frequently Asked Questions

What is the IUPAC name of [4-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]piperazin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?
The IUPAC name of [4-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]piperazin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone (CID 11683222) is [4-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]piperazin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone.
What is the SMILES notation for [4-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]piperazin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?
The canonical SMILES for [4-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]piperazin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone is COc1ccc(C(C)N2CCN(C(=O)c3ccc(C(F)(F)F)nc3)CC2)c(C)c1C.
What is the InChIKey of [4-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]piperazin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?
The InChIKey is QQEBMMPJZMSKIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N3O2/c1-14-15(2)19(30-4)7-6-18(14)16(3)27-9-11-28(12-10-27)21(29)17-5-8-20(26-13-17)22(23,24)25/h5-8,13,16H,9-12H2,1-4H3.
What are the key properties of [4-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]piperazin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?
[4-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]piperazin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone has a molecular weight of 421.46 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]piperazin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone is sourced from PubChem (CID 11683222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).