3-[3-chloro-5-methyl-4-[[5-[[4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-methylphenyl)ethoxy]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride

C43H42Cl2F3N3O4 — CID 173483927

IUPAC3-[3-chloro-5-methyl-4-[[5-[[4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-methylphenyl)ethoxy]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride
SMILESCc1ccc(CCOc2ccc(CN3CCN(C(=O)C=Cc4cc(C)c(Oc5ccc(OCc6ccc(C(F)(F)F)cc6)cn5)c(Cl)c4)CC3)cc2)cc1.Cl
InChIInChI=1S/C43H41ClF3N3O4.ClH/c1-30-3-5-32(6-4-30)19-24-52-37-14-9-33(10-15-37)28-49-20-22-50(23-21-49)41(51)18-11-35-25-31(2)42(39(44)26-35)54-40-17-16-38(27-48-40)53-29-34-7-12-36(13-8-34)43(45,46)47;/h3-18,25-27H,19-24,28-29H2,1-2H3;1H
InChIKeyPSSPWXIXZBJXHE-UHFFFAOYSA-N
MW792.73 g/mol
LogP10.14
Rot. Bonds13

About 3-[3-chloro-5-methyl-4-[[5-[[4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-methylphenyl)ethoxy]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride

3-[3-chloro-5-methyl-4-[[5-[[4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-methylphenyl)ethoxy]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride (PubChem CID 173483927) has the molecular formula C43H42Cl2F3N3O4 and a molecular weight of 792.73 g/mol. Its IUPAC name is 3-[3-chloro-5-methyl-4-[[5-[[4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-methylphenyl)ethoxy]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride.

Molecular Properties

Compound Name3-[3-chloro-5-methyl-4-[[5-[[4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-methylphenyl)ethoxy]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride
PubChem CID173483927
Molecular FormulaC43H42Cl2F3N3O4
Molecular Weight792.73 g/mol
Exact Mass791.25
IUPAC Name3-[3-chloro-5-methyl-4-[[5-[[4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-methylphenyl)ethoxy]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride
SMILESCc1ccc(CCOc2ccc(CN3CCN(C(=O)C=Cc4cc(C)c(Oc5ccc(OCc6ccc(C(F)(F)F)cc6)cn5)c(Cl)c4)CC3)cc2)cc1.Cl
InChIInChI=1S/C43H41ClF3N3O4.ClH/c1-30-3-5-32(6-4-30)19-24-52-37-14-9-33(10-15-37)28-49-20-22-50(23-21-49)41(51)18-11-35-25-31(2)42(39(44)26-35)54-40-17-16-38(27-48-40)53-29-34-7-12-36(13-8-34)43(45,46)47;/h3-18,25-27H,19-24,28-29H2,1-2H3;1H
InChIKeyPSSPWXIXZBJXHE-UHFFFAOYSA-N
XLogP10.14
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.73
LogP ≤ 510.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[3-chloro-5-methyl-4-[[5-[[4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-methylphenyl)ethoxy]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-5-methyl-4-[[5-[[4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-methylphenyl)ethoxy]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride?
The IUPAC name of 3-[3-chloro-5-methyl-4-[[5-[[4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-methylphenyl)ethoxy]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride (CID 173483927) is 3-[3-chloro-5-methyl-4-[[5-[[4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-methylphenyl)ethoxy]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride.
What is the SMILES notation for 3-[3-chloro-5-methyl-4-[[5-[[4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-methylphenyl)ethoxy]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride?
The canonical SMILES for 3-[3-chloro-5-methyl-4-[[5-[[4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-methylphenyl)ethoxy]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride is Cc1ccc(CCOc2ccc(CN3CCN(C(=O)C=Cc4cc(C)c(Oc5ccc(OCc6ccc(C(F)(F)F)cc6)cn5)c(Cl)c4)CC3)cc2)cc1.Cl.
What is the InChIKey of 3-[3-chloro-5-methyl-4-[[5-[[4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-methylphenyl)ethoxy]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride?
The InChIKey is PSSPWXIXZBJXHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H41ClF3N3O4.ClH/c1-30-3-5-32(6-4-30)19-24-52-37-14-9-33(10-15-37)28-49-20-22-50(23-21-49)41(51)18-11-35-25-31(2)42(39(44)26-35)54-40-17-16-38(27-48-40)53-29-34-7-12-36(13-8-34)43(45,46)47;/h3-18,25-27H,19-24,28-29H2,1-2H3;1H.
What are the key properties of 3-[3-chloro-5-methyl-4-[[5-[[4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-methylphenyl)ethoxy]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride?
3-[3-chloro-5-methyl-4-[[5-[[4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-methylphenyl)ethoxy]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride has a molecular weight of 792.73 g/mol, XLogP of 10.14, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-5-methyl-4-[[5-[[4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-methylphenyl)ethoxy]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride is sourced from PubChem (CID 173483927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).