[3,5-bis(trifluoromethyl)phenyl]-[2-[[3-(2-methoxyethoxymethoxy)-4-methylphenyl]methyl]-4-(3-pyridin-3-ylprop-2-ynyl)piperazin-1-yl]methanone

C33H33F6N3O4 — CID 21076982

IUPAC[3,5-bis(trifluoromethyl)phenyl]-[2-[[3-(2-methoxyethoxymethoxy)-4-methylphenyl]methyl]-4-(3-pyridin-3-ylprop-2-ynyl)piperazin-1-yl]methanone
SMILESCOCCOCOc1cc(CC2CN(CC#Cc3cccnc3)CCN2C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc1C
InChIInChI=1S/C33H33F6N3O4/c1-23-7-8-25(16-30(23)46-22-45-14-13-44-2)15-29-21-41(10-4-6-24-5-3-9-40-20-24)11-12-42(29)31(43)26-17-27(32(34,35)36)19-28(18-26)33(37,38)39/h3,5,7-9,16-20,29H,10-15,21-22H2,1-2H3
InChIKeyXSUGVAKTAUZOIH-UHFFFAOYSA-N
MW649.63 g/mol
LogP5.85
Rot. Bonds10

About [3,5-bis(trifluoromethyl)phenyl]-[2-[[3-(2-methoxyethoxymethoxy)-4-methylphenyl]methyl]-4-(3-pyridin-3-ylprop-2-ynyl)piperazin-1-yl]methanone

[3,5-bis(trifluoromethyl)phenyl]-[2-[[3-(2-methoxyethoxymethoxy)-4-methylphenyl]methyl]-4-(3-pyridin-3-ylprop-2-ynyl)piperazin-1-yl]methanone (PubChem CID 21076982) has the molecular formula C33H33F6N3O4 and a molecular weight of 649.63 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-[2-[[3-(2-methoxyethoxymethoxy)-4-methylphenyl]methyl]-4-(3-pyridin-3-ylprop-2-ynyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]-[2-[[3-(2-methoxyethoxymethoxy)-4-methylphenyl]methyl]-4-(3-pyridin-3-ylprop-2-ynyl)piperazin-1-yl]methanone
PubChem CID21076982
Molecular FormulaC33H33F6N3O4
Molecular Weight649.63 g/mol
Exact Mass649.24
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]-[2-[[3-(2-methoxyethoxymethoxy)-4-methylphenyl]methyl]-4-(3-pyridin-3-ylprop-2-ynyl)piperazin-1-yl]methanone
SMILESCOCCOCOc1cc(CC2CN(CC#Cc3cccnc3)CCN2C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc1C
InChIInChI=1S/C33H33F6N3O4/c1-23-7-8-25(16-30(23)46-22-45-14-13-44-2)15-29-21-41(10-4-6-24-5-3-9-40-20-24)11-12-42(29)31(43)26-17-27(32(34,35)36)19-28(18-26)33(37,38)39/h3,5,7-9,16-20,29H,10-15,21-22H2,1-2H3
InChIKeyXSUGVAKTAUZOIH-UHFFFAOYSA-N
XLogP5.85
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.63
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[2-[[3-(2-methoxyethoxymethoxy)-4-methylphenyl]methyl]-4-(3-pyridin-3-ylprop-2-ynyl)piperazin-1-yl]methanone?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[2-[[3-(2-methoxyethoxymethoxy)-4-methylphenyl]methyl]-4-(3-pyridin-3-ylprop-2-ynyl)piperazin-1-yl]methanone (CID 21076982) is [3,5-bis(trifluoromethyl)phenyl]-[2-[[3-(2-methoxyethoxymethoxy)-4-methylphenyl]methyl]-4-(3-pyridin-3-ylprop-2-ynyl)piperazin-1-yl]methanone.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]-[2-[[3-(2-methoxyethoxymethoxy)-4-methylphenyl]methyl]-4-(3-pyridin-3-ylprop-2-ynyl)piperazin-1-yl]methanone?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-[2-[[3-(2-methoxyethoxymethoxy)-4-methylphenyl]methyl]-4-(3-pyridin-3-ylprop-2-ynyl)piperazin-1-yl]methanone is COCCOCOc1cc(CC2CN(CC#Cc3cccnc3)CCN2C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc1C.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]-[2-[[3-(2-methoxyethoxymethoxy)-4-methylphenyl]methyl]-4-(3-pyridin-3-ylprop-2-ynyl)piperazin-1-yl]methanone?
The InChIKey is XSUGVAKTAUZOIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F6N3O4/c1-23-7-8-25(16-30(23)46-22-45-14-13-44-2)15-29-21-41(10-4-6-24-5-3-9-40-20-24)11-12-42(29)31(43)26-17-27(32(34,35)36)19-28(18-26)33(37,38)39/h3,5,7-9,16-20,29H,10-15,21-22H2,1-2H3.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]-[2-[[3-(2-methoxyethoxymethoxy)-4-methylphenyl]methyl]-4-(3-pyridin-3-ylprop-2-ynyl)piperazin-1-yl]methanone?
[3,5-bis(trifluoromethyl)phenyl]-[2-[[3-(2-methoxyethoxymethoxy)-4-methylphenyl]methyl]-4-(3-pyridin-3-ylprop-2-ynyl)piperazin-1-yl]methanone has a molecular weight of 649.63 g/mol, XLogP of 5.85, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]-[2-[[3-(2-methoxyethoxymethoxy)-4-methylphenyl]methyl]-4-(3-pyridin-3-ylprop-2-ynyl)piperazin-1-yl]methanone is sourced from PubChem (CID 21076982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).