methyl 2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)-2-methylpropanoate

C28H35Cl2FN2O3 — CID 66615722

IUPACmethyl 2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)-2-methylpropanoate
SMILESCOC(=O)C(C)(Cc1ccc(F)cc1)N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIInChI=1S/C28H35Cl2FN2O3/c1-28(27(34)35-2,18-20-3-5-22(31)6-4-20)33-15-9-21(10-16-33)19-32-13-11-23(12-14-32)36-24-7-8-25(29)26(30)17-24/h3-8,17,21,23H,9-16,18-19H2,1-2H3
InChIKeyZIXDGZBDTHHXIG-UHFFFAOYSA-N
MW537.50 g/mol
LogP5.86
Rot. Bonds8

About methyl 2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)-2-methylpropanoate

methyl 2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)-2-methylpropanoate (PubChem CID 66615722) has the molecular formula C28H35Cl2FN2O3 and a molecular weight of 537.50 g/mol. Its IUPAC name is methyl 2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)-2-methylpropanoate
PubChem CID66615722
Molecular FormulaC28H35Cl2FN2O3
Molecular Weight537.50 g/mol
Exact Mass536.20
IUPAC Namemethyl 2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)-2-methylpropanoate
SMILESCOC(=O)C(C)(Cc1ccc(F)cc1)N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIInChI=1S/C28H35Cl2FN2O3/c1-28(27(34)35-2,18-20-3-5-22(31)6-4-20)33-15-9-21(10-16-33)19-32-13-11-23(12-14-32)36-24-7-8-25(29)26(30)17-24/h3-8,17,21,23H,9-16,18-19H2,1-2H3
InChIKeyZIXDGZBDTHHXIG-UHFFFAOYSA-N
XLogP5.86
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.50
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)-2-methylpropanoate?
The IUPAC name of methyl 2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)-2-methylpropanoate (CID 66615722) is methyl 2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)-2-methylpropanoate.
What is the SMILES notation for methyl 2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)-2-methylpropanoate?
The canonical SMILES for methyl 2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)-2-methylpropanoate is COC(=O)C(C)(Cc1ccc(F)cc1)N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1.
What is the InChIKey of methyl 2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)-2-methylpropanoate?
The InChIKey is ZIXDGZBDTHHXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35Cl2FN2O3/c1-28(27(34)35-2,18-20-3-5-22(31)6-4-20)33-15-9-21(10-16-33)19-32-13-11-23(12-14-32)36-24-7-8-25(29)26(30)17-24/h3-8,17,21,23H,9-16,18-19H2,1-2H3.
What are the key properties of methyl 2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)-2-methylpropanoate?
methyl 2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)-2-methylpropanoate has a molecular weight of 537.50 g/mol, XLogP of 5.86, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)-2-methylpropanoate is sourced from PubChem (CID 66615722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).