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

C28H35Cl2FN2O3 — CID 66615622

IUPACmethyl (2S)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(F)cc1)N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3C)CC2)CC1
InChIInChI=1S/C28H35Cl2FN2O3/c1-19-26(8-7-24(29)27(19)30)36-23-11-13-32(14-12-23)18-21-9-15-33(16-10-21)25(28(34)35-2)17-20-3-5-22(31)6-4-20/h3-8,21,23,25H,9-18H2,1-2H3/t25-/m0/s1
InChIKeyPVLHUUAJVZAFBE-VWLOTQADSA-N
MW537.50 g/mol
LogP5.78
Rot. Bonds8

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

methyl (2S)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoate (PubChem CID 66615622) has the molecular formula C28H35Cl2FN2O3 and a molecular weight of 537.50 g/mol. Its IUPAC name is methyl (2S)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoate
PubChem CID66615622
Molecular FormulaC28H35Cl2FN2O3
Molecular Weight537.50 g/mol
Exact Mass536.20
IUPAC Namemethyl (2S)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(F)cc1)N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3C)CC2)CC1
InChIInChI=1S/C28H35Cl2FN2O3/c1-19-26(8-7-24(29)27(19)30)36-23-11-13-32(14-12-23)18-21-9-15-33(16-10-21)25(28(34)35-2)17-20-3-5-22(31)6-4-20/h3-8,21,23,25H,9-18H2,1-2H3/t25-/m0/s1
InChIKeyPVLHUUAJVZAFBE-VWLOTQADSA-N
XLogP5.78
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 ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoate?
The IUPAC name of methyl (2S)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoate (CID 66615622) is methyl (2S)-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 (2S)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoate?
The canonical SMILES for methyl (2S)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoate is COC(=O)[C@H](Cc1ccc(F)cc1)N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3C)CC2)CC1.
What is the InChIKey of methyl (2S)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoate?
The InChIKey is PVLHUUAJVZAFBE-VWLOTQADSA-N. The full InChI is InChI=1S/C28H35Cl2FN2O3/c1-19-26(8-7-24(29)27(19)30)36-23-11-13-32(14-12-23)18-21-9-15-33(16-10-21)25(28(34)35-2)17-20-3-5-22(31)6-4-20/h3-8,21,23,25H,9-18H2,1-2H3/t25-/m0/s1.
What are the key properties of methyl (2S)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoate?
methyl (2S)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoate has a molecular weight of 537.50 g/mol, XLogP of 5.78, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoate is sourced from PubChem (CID 66615622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).