methyl 3-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]-1,2-dihydroxycyclopentyl]-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoate

C46H58Cl4FN3O6 — CID 87762824

IUPACmethyl 3-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]-1,2-dihydroxycyclopentyl]-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoate
SMILESCOC(=O)C(C(c1ccc(F)cc1)C1(O)CC(CN2CCC(Oc3ccc(Cl)c(Cl)c3C)CC2)CC1O)N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3C)CC2)CC1
InChIInChI=1S/C46H58Cl4FN3O6/c1-28-38(10-8-36(47)42(28)49)59-34-14-18-52(19-15-34)26-30-12-22-54(23-13-30)44(45(56)58-3)41(32-4-6-33(51)7-5-32)46(57)25-31(24-40(46)55)27-53-20-16-35(17-21-53)60-39-11-9-37(48)43(50)29(39)2/h4-11,30-31,34-35,40-41,44,55,57H,12-27H2,1-3H3
InChIKeyHUBPOGYHUYFPTL-UHFFFAOYSA-N
MW909.79 g/mol
LogP8.98
Rot. Bonds13

About methyl 3-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]-1,2-dihydroxycyclopentyl]-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoate

methyl 3-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]-1,2-dihydroxycyclopentyl]-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoate (PubChem CID 87762824) has the molecular formula C46H58Cl4FN3O6 and a molecular weight of 909.79 g/mol. Its IUPAC name is methyl 3-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]-1,2-dihydroxycyclopentyl]-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]-1,2-dihydroxycyclopentyl]-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoate
PubChem CID87762824
Molecular FormulaC46H58Cl4FN3O6
Molecular Weight909.79 g/mol
Exact Mass907.31
IUPAC Namemethyl 3-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]-1,2-dihydroxycyclopentyl]-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoate
SMILESCOC(=O)C(C(c1ccc(F)cc1)C1(O)CC(CN2CCC(Oc3ccc(Cl)c(Cl)c3C)CC2)CC1O)N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3C)CC2)CC1
InChIInChI=1S/C46H58Cl4FN3O6/c1-28-38(10-8-36(47)42(28)49)59-34-14-18-52(19-15-34)26-30-12-22-54(23-13-30)44(45(56)58-3)41(32-4-6-33(51)7-5-32)46(57)25-31(24-40(46)55)27-53-20-16-35(17-21-53)60-39-11-9-37(48)43(50)29(39)2/h4-11,30-31,34-35,40-41,44,55,57H,12-27H2,1-3H3
InChIKeyHUBPOGYHUYFPTL-UHFFFAOYSA-N
XLogP8.98
TPSA94.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500909.79
LogP ≤ 58.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 3-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]-1,2-dihydroxycyclopentyl]-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]-1,2-dihydroxycyclopentyl]-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoate?
The IUPAC name of methyl 3-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]-1,2-dihydroxycyclopentyl]-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoate (CID 87762824) is methyl 3-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]-1,2-dihydroxycyclopentyl]-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoate.
What is the SMILES notation for methyl 3-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]-1,2-dihydroxycyclopentyl]-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoate?
The canonical SMILES for methyl 3-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]-1,2-dihydroxycyclopentyl]-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoate is COC(=O)C(C(c1ccc(F)cc1)C1(O)CC(CN2CCC(Oc3ccc(Cl)c(Cl)c3C)CC2)CC1O)N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3C)CC2)CC1.
What is the InChIKey of methyl 3-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]-1,2-dihydroxycyclopentyl]-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoate?
The InChIKey is HUBPOGYHUYFPTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H58Cl4FN3O6/c1-28-38(10-8-36(47)42(28)49)59-34-14-18-52(19-15-34)26-30-12-22-54(23-13-30)44(45(56)58-3)41(32-4-6-33(51)7-5-32)46(57)25-31(24-40(46)55)27-53-20-16-35(17-21-53)60-39-11-9-37(48)43(50)29(39)2/h4-11,30-31,34-35,40-41,44,55,57H,12-27H2,1-3H3.
What are the key properties of methyl 3-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]-1,2-dihydroxycyclopentyl]-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoate?
methyl 3-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]-1,2-dihydroxycyclopentyl]-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoate has a molecular weight of 909.79 g/mol, XLogP of 8.98, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]-1,2-dihydroxycyclopentyl]-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoate is sourced from PubChem (CID 87762824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).