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

C45H44Cl2F3N3O4 — CID 173484072

IUPAC3-[3-chloro-5-methyl-4-[[5-[[4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-cyclopropylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride
SMILESCc1cc(C=CC(=O)N2CCN(Cc3ccc(CCOc4ccc(C5CC5)cc4)cc3)CC2)cc(Cl)c1Oc1ccc(OCc2ccc(C(F)(F)F)cc2)cn1.Cl
InChIInChI=1S/C45H43ClF3N3O4.ClH/c1-31-26-35(27-41(46)44(31)56-42-18-17-40(28-50-42)55-30-34-6-13-38(14-7-34)45(47,48)49)8-19-43(53)52-23-21-51(22-24-52)29-33-4-2-32(3-5-33)20-25-54-39-15-11-37(12-16-39)36-9-10-36;/h2-8,11-19,26-28,36H,9-10,20-25,29-30H2,1H3;1H
InChIKeyLELYUJTTWVPMAB-UHFFFAOYSA-N
MW818.76 g/mol
LogP10.71
Rot. Bonds14

About 3-[3-chloro-5-methyl-4-[[5-[[4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-cyclopropylphenoxy)ethyl]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-cyclopropylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride (PubChem CID 173484072) has the molecular formula C45H44Cl2F3N3O4 and a molecular weight of 818.76 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-cyclopropylphenoxy)ethyl]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-cyclopropylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride
PubChem CID173484072
Molecular FormulaC45H44Cl2F3N3O4
Molecular Weight818.76 g/mol
Exact Mass817.27
IUPAC Name3-[3-chloro-5-methyl-4-[[5-[[4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-cyclopropylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride
SMILESCc1cc(C=CC(=O)N2CCN(Cc3ccc(CCOc4ccc(C5CC5)cc4)cc3)CC2)cc(Cl)c1Oc1ccc(OCc2ccc(C(F)(F)F)cc2)cn1.Cl
InChIInChI=1S/C45H43ClF3N3O4.ClH/c1-31-26-35(27-41(46)44(31)56-42-18-17-40(28-50-42)55-30-34-6-13-38(14-7-34)45(47,48)49)8-19-43(53)52-23-21-51(22-24-52)29-33-4-2-32(3-5-33)20-25-54-39-15-11-37(12-16-39)36-9-10-36;/h2-8,11-19,26-28,36H,9-10,20-25,29-30H2,1H3;1H
InChIKeyLELYUJTTWVPMAB-UHFFFAOYSA-N
XLogP10.71
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.76
LogP ≤ 510.71
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-cyclopropylphenoxy)ethyl]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-cyclopropylphenoxy)ethyl]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-cyclopropylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride (CID 173484072) is 3-[3-chloro-5-methyl-4-[[5-[[4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-cyclopropylphenoxy)ethyl]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-cyclopropylphenoxy)ethyl]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-cyclopropylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride is Cc1cc(C=CC(=O)N2CCN(Cc3ccc(CCOc4ccc(C5CC5)cc4)cc3)CC2)cc(Cl)c1Oc1ccc(OCc2ccc(C(F)(F)F)cc2)cn1.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-cyclopropylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride?
The InChIKey is LELYUJTTWVPMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H43ClF3N3O4.ClH/c1-31-26-35(27-41(46)44(31)56-42-18-17-40(28-50-42)55-30-34-6-13-38(14-7-34)45(47,48)49)8-19-43(53)52-23-21-51(22-24-52)29-33-4-2-32(3-5-33)20-25-54-39-15-11-37(12-16-39)36-9-10-36;/h2-8,11-19,26-28,36H,9-10,20-25,29-30H2,1H3;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-cyclopropylphenoxy)ethyl]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-cyclopropylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride has a molecular weight of 818.76 g/mol, XLogP of 10.71, 14 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-cyclopropylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride is sourced from PubChem (CID 173484072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).