2-(3,4-dichlorophenoxy)-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide

C28H32Cl2N4O4 — CID 44586108

IUPAC2-(3,4-dichlorophenoxy)-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide
SMILESCC(C)Oc1ccccc1N1CCN(CC(O)CNC(=O)c2cccnc2Oc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C28H32Cl2N4O4/c1-19(2)37-26-8-4-3-7-25(26)34-14-12-33(13-15-34)18-20(35)17-32-27(36)22-6-5-11-31-28(22)38-21-9-10-23(29)24(30)16-21/h3-11,16,19-20,35H,12-15,17-18H2,1-2H3,(H,32,36)
InChIKeyHKVMVRNGKHYRKU-UHFFFAOYSA-N
MW559.49 g/mol
LogP4.88
Rot. Bonds10

About 2-(3,4-dichlorophenoxy)-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide

2-(3,4-dichlorophenoxy)-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide (PubChem CID 44586108) has the molecular formula C28H32Cl2N4O4 and a molecular weight of 559.49 g/mol. Its IUPAC name is 2-(3,4-dichlorophenoxy)-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(3,4-dichlorophenoxy)-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide
PubChem CID44586108
Molecular FormulaC28H32Cl2N4O4
Molecular Weight559.49 g/mol
Exact Mass558.18
IUPAC Name2-(3,4-dichlorophenoxy)-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide
SMILESCC(C)Oc1ccccc1N1CCN(CC(O)CNC(=O)c2cccnc2Oc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C28H32Cl2N4O4/c1-19(2)37-26-8-4-3-7-25(26)34-14-12-33(13-15-34)18-20(35)17-32-27(36)22-6-5-11-31-28(22)38-21-9-10-23(29)24(30)16-21/h3-11,16,19-20,35H,12-15,17-18H2,1-2H3,(H,32,36)
InChIKeyHKVMVRNGKHYRKU-UHFFFAOYSA-N
XLogP4.88
TPSA87.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.49
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenoxy)-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide?
The IUPAC name of 2-(3,4-dichlorophenoxy)-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide (CID 44586108) is 2-(3,4-dichlorophenoxy)-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-(3,4-dichlorophenoxy)-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide?
The canonical SMILES for 2-(3,4-dichlorophenoxy)-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide is CC(C)Oc1ccccc1N1CCN(CC(O)CNC(=O)c2cccnc2Oc2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 2-(3,4-dichlorophenoxy)-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide?
The InChIKey is HKVMVRNGKHYRKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32Cl2N4O4/c1-19(2)37-26-8-4-3-7-25(26)34-14-12-33(13-15-34)18-20(35)17-32-27(36)22-6-5-11-31-28(22)38-21-9-10-23(29)24(30)16-21/h3-11,16,19-20,35H,12-15,17-18H2,1-2H3,(H,32,36).
What are the key properties of 2-(3,4-dichlorophenoxy)-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide?
2-(3,4-dichlorophenoxy)-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide has a molecular weight of 559.49 g/mol, XLogP of 4.88, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenoxy)-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide is sourced from PubChem (CID 44586108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).