2-(3-chlorophenoxy)-N-[1-[[1-(4-cyanophenyl)pyrrol-3-yl]methyl]piperidin-4-yl]acetamide

C25H25ClN4O2 — CID 11510669

IUPAC2-(3-chlorophenoxy)-N-[1-[[1-(4-cyanophenyl)pyrrol-3-yl]methyl]piperidin-4-yl]acetamide
SMILESN#Cc1ccc(-n2ccc(CN3CCC(NC(=O)COc4cccc(Cl)c4)CC3)c2)cc1
InChIInChI=1S/C25H25ClN4O2/c26-21-2-1-3-24(14-21)32-18-25(31)28-22-9-11-29(12-10-22)16-20-8-13-30(17-20)23-6-4-19(15-27)5-7-23/h1-8,13-14,17,22H,9-12,16,18H2,(H,28,31)
InChIKeyZOJCSYXNGZKDMH-UHFFFAOYSA-N
MW448.95 g/mol
LogP4.16
Rot. Bonds7

About 2-(3-chlorophenoxy)-N-[1-[[1-(4-cyanophenyl)pyrrol-3-yl]methyl]piperidin-4-yl]acetamide

2-(3-chlorophenoxy)-N-[1-[[1-(4-cyanophenyl)pyrrol-3-yl]methyl]piperidin-4-yl]acetamide (PubChem CID 11510669) has the molecular formula C25H25ClN4O2 and a molecular weight of 448.95 g/mol. Its IUPAC name is 2-(3-chlorophenoxy)-N-[1-[[1-(4-cyanophenyl)pyrrol-3-yl]methyl]piperidin-4-yl]acetamide.

Molecular Properties

Compound Name2-(3-chlorophenoxy)-N-[1-[[1-(4-cyanophenyl)pyrrol-3-yl]methyl]piperidin-4-yl]acetamide
PubChem CID11510669
Molecular FormulaC25H25ClN4O2
Molecular Weight448.95 g/mol
Exact Mass448.17
IUPAC Name2-(3-chlorophenoxy)-N-[1-[[1-(4-cyanophenyl)pyrrol-3-yl]methyl]piperidin-4-yl]acetamide
SMILESN#Cc1ccc(-n2ccc(CN3CCC(NC(=O)COc4cccc(Cl)c4)CC3)c2)cc1
InChIInChI=1S/C25H25ClN4O2/c26-21-2-1-3-24(14-21)32-18-25(31)28-22-9-11-29(12-10-22)16-20-8-13-30(17-20)23-6-4-19(15-27)5-7-23/h1-8,13-14,17,22H,9-12,16,18H2,(H,28,31)
InChIKeyZOJCSYXNGZKDMH-UHFFFAOYSA-N
XLogP4.16
TPSA70.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.95
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenoxy)-N-[1-[[1-(4-cyanophenyl)pyrrol-3-yl]methyl]piperidin-4-yl]acetamide?
The IUPAC name of 2-(3-chlorophenoxy)-N-[1-[[1-(4-cyanophenyl)pyrrol-3-yl]methyl]piperidin-4-yl]acetamide (CID 11510669) is 2-(3-chlorophenoxy)-N-[1-[[1-(4-cyanophenyl)pyrrol-3-yl]methyl]piperidin-4-yl]acetamide.
What is the SMILES notation for 2-(3-chlorophenoxy)-N-[1-[[1-(4-cyanophenyl)pyrrol-3-yl]methyl]piperidin-4-yl]acetamide?
The canonical SMILES for 2-(3-chlorophenoxy)-N-[1-[[1-(4-cyanophenyl)pyrrol-3-yl]methyl]piperidin-4-yl]acetamide is N#Cc1ccc(-n2ccc(CN3CCC(NC(=O)COc4cccc(Cl)c4)CC3)c2)cc1.
What is the InChIKey of 2-(3-chlorophenoxy)-N-[1-[[1-(4-cyanophenyl)pyrrol-3-yl]methyl]piperidin-4-yl]acetamide?
The InChIKey is ZOJCSYXNGZKDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O2/c26-21-2-1-3-24(14-21)32-18-25(31)28-22-9-11-29(12-10-22)16-20-8-13-30(17-20)23-6-4-19(15-27)5-7-23/h1-8,13-14,17,22H,9-12,16,18H2,(H,28,31).
What are the key properties of 2-(3-chlorophenoxy)-N-[1-[[1-(4-cyanophenyl)pyrrol-3-yl]methyl]piperidin-4-yl]acetamide?
2-(3-chlorophenoxy)-N-[1-[[1-(4-cyanophenyl)pyrrol-3-yl]methyl]piperidin-4-yl]acetamide has a molecular weight of 448.95 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenoxy)-N-[1-[[1-(4-cyanophenyl)pyrrol-3-yl]methyl]piperidin-4-yl]acetamide is sourced from PubChem (CID 11510669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).