3-[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidine-1-carbonyl]benzoic acid

C24H26Cl2N2O4 — CID 71462389

IUPAC3-[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidine-1-carbonyl]benzoic acid
SMILESO=C(O)c1cccc(C(=O)N2CCC(N3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)c1
InChIInChI=1S/C24H26Cl2N2O4/c25-21-5-4-20(15-22(21)26)32-19-8-12-27(13-9-19)18-6-10-28(11-7-18)23(29)16-2-1-3-17(14-16)24(30)31/h1-5,14-15,18-19H,6-13H2,(H,30,31)
InChIKeyCSSKAGWIWQOQME-UHFFFAOYSA-N
MW477.39 g/mol
LogP4.84
Rot. Bonds5

About 3-[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidine-1-carbonyl]benzoic acid

3-[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidine-1-carbonyl]benzoic acid (PubChem CID 71462389) has the molecular formula C24H26Cl2N2O4 and a molecular weight of 477.39 g/mol. Its IUPAC name is 3-[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidine-1-carbonyl]benzoic acid.

Molecular Properties

Compound Name3-[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidine-1-carbonyl]benzoic acid
PubChem CID71462389
Molecular FormulaC24H26Cl2N2O4
Molecular Weight477.39 g/mol
Exact Mass476.13
IUPAC Name3-[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidine-1-carbonyl]benzoic acid
SMILESO=C(O)c1cccc(C(=O)N2CCC(N3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)c1
InChIInChI=1S/C24H26Cl2N2O4/c25-21-5-4-20(15-22(21)26)32-19-8-12-27(13-9-19)18-6-10-28(11-7-18)23(29)16-2-1-3-17(14-16)24(30)31/h1-5,14-15,18-19H,6-13H2,(H,30,31)
InChIKeyCSSKAGWIWQOQME-UHFFFAOYSA-N
XLogP4.84
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.39
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidine-1-carbonyl]benzoic acid?
The IUPAC name of 3-[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidine-1-carbonyl]benzoic acid (CID 71462389) is 3-[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidine-1-carbonyl]benzoic acid.
What is the SMILES notation for 3-[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidine-1-carbonyl]benzoic acid?
The canonical SMILES for 3-[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidine-1-carbonyl]benzoic acid is O=C(O)c1cccc(C(=O)N2CCC(N3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)c1.
What is the InChIKey of 3-[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidine-1-carbonyl]benzoic acid?
The InChIKey is CSSKAGWIWQOQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl2N2O4/c25-21-5-4-20(15-22(21)26)32-19-8-12-27(13-9-19)18-6-10-28(11-7-18)23(29)16-2-1-3-17(14-16)24(30)31/h1-5,14-15,18-19H,6-13H2,(H,30,31).
What are the key properties of 3-[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidine-1-carbonyl]benzoic acid?
3-[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidine-1-carbonyl]benzoic acid has a molecular weight of 477.39 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidine-1-carbonyl]benzoic acid is sourced from PubChem (CID 71462389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).