[2-(2-methoxyethoxy)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone

C20H22F3N3O3 — CID 55997456

IUPAC[2-(2-methoxyethoxy)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCOCCOc1ccccc1C(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C20H22F3N3O3/c1-28-12-13-29-17-5-3-2-4-16(17)19(27)26-10-8-25(9-11-26)18-7-6-15(14-24-18)20(21,22)23/h2-7,14H,8-13H2,1H3
InChIKeyCPMKLQVDKKUSGS-UHFFFAOYSA-N
MW409.41 g/mol
LogP3.09
Rot. Bonds6

About [2-(2-methoxyethoxy)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone

[2-(2-methoxyethoxy)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (PubChem CID 55997456) has the molecular formula C20H22F3N3O3 and a molecular weight of 409.41 g/mol. Its IUPAC name is [2-(2-methoxyethoxy)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-(2-methoxyethoxy)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
PubChem CID55997456
Molecular FormulaC20H22F3N3O3
Molecular Weight409.41 g/mol
Exact Mass409.16
IUPAC Name[2-(2-methoxyethoxy)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCOCCOc1ccccc1C(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C20H22F3N3O3/c1-28-12-13-29-17-5-3-2-4-16(17)19(27)26-10-8-25(9-11-26)18-7-6-15(14-24-18)20(21,22)23/h2-7,14H,8-13H2,1H3
InChIKeyCPMKLQVDKKUSGS-UHFFFAOYSA-N
XLogP3.09
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.41
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-hydroxyphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 33148672
[3-(2-hydroxyethoxy)-4-methoxyphenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 55980714
(2-methoxyphenyl)-[4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone
CID 141286639
(2,4-difluorophenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 4838574
[4-(trifluoromethyl)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 27809741
4-methoxy-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]benzenesulfonamide
CID 27810010
[2-(2-methoxyethoxy)phenyl]-[4-(piperidine-1-carbonyl)piperazin-1-yl]methanone
CID 51124620
[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 46628473
[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 69291063
(2-ethoxyphenyl)-[4-(6-methoxypyridazin-3-yl)piperazin-1-yl]methanone
CID 16883306
1-[2-(2-methoxyethoxy)benzoyl]piperidine-4-carboxylic acid
CID 54793768
2,2,2-trifluoroethyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
CID 47085107

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxyethoxy)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The IUPAC name of [2-(2-methoxyethoxy)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (CID 55997456) is [2-(2-methoxyethoxy)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.
What is the SMILES notation for [2-(2-methoxyethoxy)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The canonical SMILES for [2-(2-methoxyethoxy)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is COCCOc1ccccc1C(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of [2-(2-methoxyethoxy)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The InChIKey is CPMKLQVDKKUSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O3/c1-28-12-13-29-17-5-3-2-4-16(17)19(27)26-10-8-25(9-11-26)18-7-6-15(14-24-18)20(21,22)23/h2-7,14H,8-13H2,1H3.
What are the key properties of [2-(2-methoxyethoxy)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
[2-(2-methoxyethoxy)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone has a molecular weight of 409.41 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxyethoxy)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is sourced from PubChem (CID 55997456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).