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

C28H36Cl2N2O3 — CID 66615691

IUPAC(2S)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-2-methyl-3-phenylpropanoic acid
SMILESCc1c(OC2CCN(CC3CCN([C@@](C)(Cc4ccccc4)C(=O)O)CC3)CC2)ccc(Cl)c1Cl
InChIInChI=1S/C28H36Cl2N2O3/c1-20-25(9-8-24(29)26(20)30)35-23-12-14-31(15-13-23)19-22-10-16-32(17-11-22)28(2,27(33)34)18-21-6-4-3-5-7-21/h3-9,22-23H,10-19H2,1-2H3,(H,33,34)/t28-/m0/s1
InChIKeyTYDWSEQLTIBAPO-NDEPHWFRSA-N
MW519.51 g/mol
LogP5.94
Rot. Bonds8

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

(2S)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-2-methyl-3-phenylpropanoic acid (PubChem CID 66615691) has the molecular formula C28H36Cl2N2O3 and a molecular weight of 519.51 g/mol. Its IUPAC name is (2S)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-2-methyl-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-2-methyl-3-phenylpropanoic acid
PubChem CID66615691
Molecular FormulaC28H36Cl2N2O3
Molecular Weight519.51 g/mol
Exact Mass518.21
IUPAC Name(2S)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-2-methyl-3-phenylpropanoic acid
SMILESCc1c(OC2CCN(CC3CCN([C@@](C)(Cc4ccccc4)C(=O)O)CC3)CC2)ccc(Cl)c1Cl
InChIInChI=1S/C28H36Cl2N2O3/c1-20-25(9-8-24(29)26(20)30)35-23-12-14-31(15-13-23)19-22-10-16-32(17-11-22)28(2,27(33)34)18-21-6-4-3-5-7-21/h3-9,22-23H,10-19H2,1-2H3,(H,33,34)/t28-/m0/s1
InChIKeyTYDWSEQLTIBAPO-NDEPHWFRSA-N
XLogP5.94
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.51
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-2-methyl-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-2-methyl-3-phenylpropanoic acid (CID 66615691) is (2S)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-2-methyl-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-2-methyl-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-2-methyl-3-phenylpropanoic acid is Cc1c(OC2CCN(CC3CCN([C@@](C)(Cc4ccccc4)C(=O)O)CC3)CC2)ccc(Cl)c1Cl.
What is the InChIKey of (2S)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-2-methyl-3-phenylpropanoic acid?
The InChIKey is TYDWSEQLTIBAPO-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H36Cl2N2O3/c1-20-25(9-8-24(29)26(20)30)35-23-12-14-31(15-13-23)19-22-10-16-32(17-11-22)28(2,27(33)34)18-21-6-4-3-5-7-21/h3-9,22-23H,10-19H2,1-2H3,(H,33,34)/t28-/m0/s1.
What are the key properties of (2S)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-2-methyl-3-phenylpropanoic acid?
(2S)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-2-methyl-3-phenylpropanoic acid has a molecular weight of 519.51 g/mol, XLogP of 5.94, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-2-methyl-3-phenylpropanoic acid is sourced from PubChem (CID 66615691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).