[3-(2-hydroxyethoxy)-4-methoxyphenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone

C20H22F3N3O4 — CID 55980714

IUPAC[3-(2-hydroxyethoxy)-4-methoxyphenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1OCCO
InChIInChI=1S/C20H22F3N3O4/c1-29-16-4-2-14(12-17(16)30-11-10-27)19(28)26-8-6-25(7-9-26)18-5-3-15(13-24-18)20(21,22)23/h2-5,12-13,27H,6-11H2,1H3
InChIKeyMGCLWLYOOKOFNZ-UHFFFAOYSA-N
MW425.41 g/mol
LogP2.44
Rot. Bonds6

About [3-(2-hydroxyethoxy)-4-methoxyphenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone

[3-(2-hydroxyethoxy)-4-methoxyphenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (PubChem CID 55980714) has the molecular formula C20H22F3N3O4 and a molecular weight of 425.41 g/mol. Its IUPAC name is [3-(2-hydroxyethoxy)-4-methoxyphenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-(2-hydroxyethoxy)-4-methoxyphenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
PubChem CID55980714
Molecular FormulaC20H22F3N3O4
Molecular Weight425.41 g/mol
Exact Mass425.16
IUPAC Name[3-(2-hydroxyethoxy)-4-methoxyphenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1OCCO
InChIInChI=1S/C20H22F3N3O4/c1-29-16-4-2-14(12-17(16)30-11-10-27)19(28)26-8-6-25(7-9-26)18-5-3-15(13-24-18)20(21,22)23/h2-5,12-13,27H,6-11H2,1H3
InChIKeyMGCLWLYOOKOFNZ-UHFFFAOYSA-N
XLogP2.44
TPSA75.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.41
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(difluoromethoxy)-4-methoxyphenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 55740411
1-(3,4-dimethoxyphenyl)-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butane-1,4-dione
CID 17459527
[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 46628473
[4-(trifluoromethyl)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 27809741
(3,4-dimethylphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 2815605
4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]benzamide
CID 30863667
[3-chloro-5-methoxy-4-(3-methylbutoxy)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 27809649
[2-(2-methoxyethoxy)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 55997456
(3-chloro-4-ethoxy-5-methoxyphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 46628505
(3-chloro-5-methoxy-4-propoxyphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 46692408
4-methoxy-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]benzenesulfonamide
CID 27810010
(3,4-difluorophenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 55414431

Frequently Asked Questions

What is the IUPAC name of [3-(2-hydroxyethoxy)-4-methoxyphenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The IUPAC name of [3-(2-hydroxyethoxy)-4-methoxyphenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (CID 55980714) is [3-(2-hydroxyethoxy)-4-methoxyphenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.
What is the SMILES notation for [3-(2-hydroxyethoxy)-4-methoxyphenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The canonical SMILES for [3-(2-hydroxyethoxy)-4-methoxyphenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is COc1ccc(C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1OCCO.
What is the InChIKey of [3-(2-hydroxyethoxy)-4-methoxyphenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The InChIKey is MGCLWLYOOKOFNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O4/c1-29-16-4-2-14(12-17(16)30-11-10-27)19(28)26-8-6-25(7-9-26)18-5-3-15(13-24-18)20(21,22)23/h2-5,12-13,27H,6-11H2,1H3.
What are the key properties of [3-(2-hydroxyethoxy)-4-methoxyphenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
[3-(2-hydroxyethoxy)-4-methoxyphenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone has a molecular weight of 425.41 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-hydroxyethoxy)-4-methoxyphenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is sourced from PubChem (CID 55980714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).