(2S)-2-[4-[[4-(3,4-dichloro-2-ethylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoic acid

C28H35Cl2FN2O3 — CID 66615610

IUPAC(2S)-2-[4-[[4-(3,4-dichloro-2-ethylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoic acid
SMILESCCc1c(OC2CCN(CC3CCN([C@@H](Cc4ccc(F)cc4)C(=O)O)CC3)CC2)ccc(Cl)c1Cl
InChIInChI=1S/C28H35Cl2FN2O3/c1-2-23-26(8-7-24(29)27(23)30)36-22-11-13-32(14-12-22)18-20-9-15-33(16-10-20)25(28(34)35)17-19-3-5-21(31)6-4-19/h3-8,20,22,25H,2,9-18H2,1H3,(H,34,35)/t25-/m0/s1
InChIKeyYYAIJBYKXPPXCG-VWLOTQADSA-N
MW537.50 g/mol
LogP5.95
Rot. Bonds9

About (2S)-2-[4-[[4-(3,4-dichloro-2-ethylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoic acid

(2S)-2-[4-[[4-(3,4-dichloro-2-ethylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoic acid (PubChem CID 66615610) has the molecular formula C28H35Cl2FN2O3 and a molecular weight of 537.50 g/mol. Its IUPAC name is (2S)-2-[4-[[4-(3,4-dichloro-2-ethylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-[[4-(3,4-dichloro-2-ethylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoic acid
PubChem CID66615610
Molecular FormulaC28H35Cl2FN2O3
Molecular Weight537.50 g/mol
Exact Mass536.20
IUPAC Name(2S)-2-[4-[[4-(3,4-dichloro-2-ethylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoic acid
SMILESCCc1c(OC2CCN(CC3CCN([C@@H](Cc4ccc(F)cc4)C(=O)O)CC3)CC2)ccc(Cl)c1Cl
InChIInChI=1S/C28H35Cl2FN2O3/c1-2-23-26(8-7-24(29)27(23)30)36-22-11-13-32(14-12-22)18-20-9-15-33(16-10-20)25(28(34)35)17-19-3-5-21(31)6-4-19/h3-8,20,22,25H,2,9-18H2,1H3,(H,34,35)/t25-/m0/s1
InChIKeyYYAIJBYKXPPXCG-VWLOTQADSA-N
XLogP5.95
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.50
LogP ≤ 55.95
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-ethylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoic acid?
The IUPAC name of (2S)-2-[4-[[4-(3,4-dichloro-2-ethylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoic acid (CID 66615610) is (2S)-2-[4-[[4-(3,4-dichloro-2-ethylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[4-[[4-(3,4-dichloro-2-ethylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoic acid?
The canonical SMILES for (2S)-2-[4-[[4-(3,4-dichloro-2-ethylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoic acid is CCc1c(OC2CCN(CC3CCN([C@@H](Cc4ccc(F)cc4)C(=O)O)CC3)CC2)ccc(Cl)c1Cl.
What is the InChIKey of (2S)-2-[4-[[4-(3,4-dichloro-2-ethylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoic acid?
The InChIKey is YYAIJBYKXPPXCG-VWLOTQADSA-N. The full InChI is InChI=1S/C28H35Cl2FN2O3/c1-2-23-26(8-7-24(29)27(23)30)36-22-11-13-32(14-12-22)18-20-9-15-33(16-10-20)25(28(34)35)17-19-3-5-21(31)6-4-19/h3-8,20,22,25H,2,9-18H2,1H3,(H,34,35)/t25-/m0/s1.
What are the key properties of (2S)-2-[4-[[4-(3,4-dichloro-2-ethylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoic acid?
(2S)-2-[4-[[4-(3,4-dichloro-2-ethylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoic acid has a molecular weight of 537.50 g/mol, XLogP of 5.95, 9 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-ethylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoic acid is sourced from PubChem (CID 66615610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).