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

C29H37Cl2FN2O3 — CID 66615657

IUPACmethyl (2S)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)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)c3C)CC2)CC1
InChIInChI=1S/C29H37Cl2FN2O3/c1-20-26(9-8-25(30)27(20)31)37-24-12-14-33(15-13-24)19-22-10-16-34(17-11-22)29(2,28(35)36-3)18-21-4-6-23(32)7-5-21/h4-9,22,24H,10-19H2,1-3H3/t29-/m0/s1
InChIKeyVXPGCULHYJTNBA-LJAQVGFWSA-N
MW551.53 g/mol
LogP6.17
Rot. Bonds8

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

methyl (2S)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)-2-methylpropanoate (PubChem CID 66615657) has the molecular formula C29H37Cl2FN2O3 and a molecular weight of 551.53 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)-2-methylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)-2-methylpropanoate
PubChem CID66615657
Molecular FormulaC29H37Cl2FN2O3
Molecular Weight551.53 g/mol
Exact Mass550.22
IUPAC Namemethyl (2S)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)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)c3C)CC2)CC1
InChIInChI=1S/C29H37Cl2FN2O3/c1-20-26(9-8-25(30)27(20)31)37-24-12-14-33(15-13-24)19-22-10-16-34(17-11-22)29(2,28(35)36-3)18-21-4-6-23(32)7-5-21/h4-9,22,24H,10-19H2,1-3H3/t29-/m0/s1
InChIKeyVXPGCULHYJTNBA-LJAQVGFWSA-N
XLogP6.17
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.53
LogP ≤ 56.17
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)-2-methylpropanoate?
The IUPAC name of methyl (2S)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)-2-methylpropanoate (CID 66615657) is methyl (2S)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)-2-methylpropanoate.
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)-2-methylpropanoate?
The canonical SMILES for methyl (2S)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)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)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)-2-methylpropanoate?
The InChIKey is VXPGCULHYJTNBA-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H37Cl2FN2O3/c1-20-26(9-8-25(30)27(20)31)37-24-12-14-33(15-13-24)19-22-10-16-34(17-11-22)29(2,28(35)36-3)18-21-4-6-23(32)7-5-21/h4-9,22,24H,10-19H2,1-3H3/t29-/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)-2-methylpropanoate?
methyl (2S)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)-2-methylpropanoate has a molecular weight of 551.53 g/mol, XLogP of 6.17, 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)-2-methylpropanoate is sourced from PubChem (CID 66615657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).