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

C28H35Cl2FN2O3 — CID 66615628

IUPAC2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)-2-methylpropanoic acid
SMILESCc1c(OC2CCN(CC3CCN(C(C)(Cc4ccc(F)cc4)C(=O)O)CC3)CC2)ccc(Cl)c1Cl
InChIInChI=1S/C28H35Cl2FN2O3/c1-19-25(8-7-24(29)26(19)30)36-23-11-13-32(14-12-23)18-21-9-15-33(16-10-21)28(2,27(34)35)17-20-3-5-22(31)6-4-20/h3-8,21,23H,9-18H2,1-2H3,(H,34,35)
InChIKeyAYPGYVOWMUSFPT-UHFFFAOYSA-N
MW537.50 g/mol
LogP6.08
Rot. Bonds8

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

2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)-2-methylpropanoic acid (PubChem CID 66615628) has the molecular formula C28H35Cl2FN2O3 and a molecular weight of 537.50 g/mol. Its IUPAC name is 2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)-2-methylpropanoic acid
PubChem CID66615628
Molecular FormulaC28H35Cl2FN2O3
Molecular Weight537.50 g/mol
Exact Mass536.20
IUPAC Name2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)-2-methylpropanoic acid
SMILESCc1c(OC2CCN(CC3CCN(C(C)(Cc4ccc(F)cc4)C(=O)O)CC3)CC2)ccc(Cl)c1Cl
InChIInChI=1S/C28H35Cl2FN2O3/c1-19-25(8-7-24(29)26(19)30)36-23-11-13-32(14-12-23)18-21-9-15-33(16-10-21)28(2,27(34)35)17-20-3-5-22(31)6-4-20/h3-8,21,23H,9-18H2,1-2H3,(H,34,35)
InChIKeyAYPGYVOWMUSFPT-UHFFFAOYSA-N
XLogP6.08
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.50
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)-2-methylpropanoic acid?
The IUPAC name of 2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)-2-methylpropanoic acid (CID 66615628) is 2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)-2-methylpropanoic acid is Cc1c(OC2CCN(CC3CCN(C(C)(Cc4ccc(F)cc4)C(=O)O)CC3)CC2)ccc(Cl)c1Cl.
What is the InChIKey of 2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)-2-methylpropanoic acid?
The InChIKey is AYPGYVOWMUSFPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35Cl2FN2O3/c1-19-25(8-7-24(29)26(19)30)36-23-11-13-32(14-12-23)18-21-9-15-33(16-10-21)28(2,27(34)35)17-20-3-5-22(31)6-4-20/h3-8,21,23H,9-18H2,1-2H3,(H,34,35).
What are the key properties of 2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)-2-methylpropanoic acid?
2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)-2-methylpropanoic acid has a molecular weight of 537.50 g/mol, XLogP of 6.08, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)-2-methylpropanoic acid is sourced from PubChem (CID 66615628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).