[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

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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).