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

C29H33F3N4O4 — CID 44586088

IUPACN-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxamide
SMILESCC(C)Oc1ccccc1N1CCN(CC(O)CNC(=O)c2cccnc2Oc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C29H33F3N4O4/c1-20(2)39-26-11-4-3-10-25(26)36-15-13-35(14-16-36)19-22(37)18-34-27(38)24-9-6-12-33-28(24)40-23-8-5-7-21(17-23)29(30,31)32/h3-12,17,20,22,37H,13-16,18-19H2,1-2H3,(H,34,38)
InChIKeyHWJCHCZOQTUCLL-UHFFFAOYSA-N
MW558.60 g/mol
LogP4.59
Rot. Bonds10

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

N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxamide (PubChem CID 44586088) has the molecular formula C29H33F3N4O4 and a molecular weight of 558.60 g/mol. Its IUPAC name is N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxamide
PubChem CID44586088
Molecular FormulaC29H33F3N4O4
Molecular Weight558.60 g/mol
Exact Mass558.25
IUPAC NameN-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxamide
SMILESCC(C)Oc1ccccc1N1CCN(CC(O)CNC(=O)c2cccnc2Oc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C29H33F3N4O4/c1-20(2)39-26-11-4-3-10-25(26)36-15-13-35(14-16-36)19-22(37)18-34-27(38)24-9-6-12-33-28(24)40-23-8-5-7-21(17-23)29(30,31)32/h3-12,17,20,22,37H,13-16,18-19H2,1-2H3,(H,34,38)
InChIKeyHWJCHCZOQTUCLL-UHFFFAOYSA-N
XLogP4.59
TPSA87.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.60
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxamide?
The IUPAC name of N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxamide (CID 44586088) is N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxamide.
What is the SMILES notation for N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxamide?
The canonical SMILES for N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxamide is CC(C)Oc1ccccc1N1CCN(CC(O)CNC(=O)c2cccnc2Oc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxamide?
The InChIKey is HWJCHCZOQTUCLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N4O4/c1-20(2)39-26-11-4-3-10-25(26)36-15-13-35(14-16-36)19-22(37)18-34-27(38)24-9-6-12-33-28(24)40-23-8-5-7-21(17-23)29(30,31)32/h3-12,17,20,22,37H,13-16,18-19H2,1-2H3,(H,34,38).
What are the key properties of N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxamide?
N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxamide has a molecular weight of 558.60 g/mol, XLogP of 4.59, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxamide is sourced from PubChem (CID 44586088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).