3-chloro-4-(2-cyano-3-pyridin-4-ylphenoxy)-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide

C28H29ClN4O2 — CID 67679630

IUPAC3-chloro-4-(2-cyano-3-pyridin-4-ylphenoxy)-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide
SMILESCC1(C)CC(NC(=O)c2ccc(Oc3cccc(-c4ccncc4)c3C#N)c(Cl)c2)CC(C)(C)N1
InChIInChI=1S/C28H29ClN4O2/c1-27(2)15-20(16-28(3,4)33-27)32-26(34)19-8-9-25(23(29)14-19)35-24-7-5-6-21(22(24)17-30)18-10-12-31-13-11-18/h5-14,20,33H,15-16H2,1-4H3,(H,32,34)
InChIKeyMXZVUVRRSBIXTQ-UHFFFAOYSA-N
MW489.02 g/mol
LogP6.10
Rot. Bonds5

About 3-chloro-4-(2-cyano-3-pyridin-4-ylphenoxy)-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide

3-chloro-4-(2-cyano-3-pyridin-4-ylphenoxy)-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide (PubChem CID 67679630) has the molecular formula C28H29ClN4O2 and a molecular weight of 489.02 g/mol. Its IUPAC name is 3-chloro-4-(2-cyano-3-pyridin-4-ylphenoxy)-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name3-chloro-4-(2-cyano-3-pyridin-4-ylphenoxy)-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide
PubChem CID67679630
Molecular FormulaC28H29ClN4O2
Molecular Weight489.02 g/mol
Exact Mass488.20
IUPAC Name3-chloro-4-(2-cyano-3-pyridin-4-ylphenoxy)-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide
SMILESCC1(C)CC(NC(=O)c2ccc(Oc3cccc(-c4ccncc4)c3C#N)c(Cl)c2)CC(C)(C)N1
InChIInChI=1S/C28H29ClN4O2/c1-27(2)15-20(16-28(3,4)33-27)32-26(34)19-8-9-25(23(29)14-19)35-24-7-5-6-21(22(24)17-30)18-10-12-31-13-11-18/h5-14,20,33H,15-16H2,1-4H3,(H,32,34)
InChIKeyMXZVUVRRSBIXTQ-UHFFFAOYSA-N
XLogP6.10
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.02
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(2-cyano-3-pyridin-4-ylphenoxy)-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide?
The IUPAC name of 3-chloro-4-(2-cyano-3-pyridin-4-ylphenoxy)-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide (CID 67679630) is 3-chloro-4-(2-cyano-3-pyridin-4-ylphenoxy)-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide.
What is the SMILES notation for 3-chloro-4-(2-cyano-3-pyridin-4-ylphenoxy)-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide?
The canonical SMILES for 3-chloro-4-(2-cyano-3-pyridin-4-ylphenoxy)-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide is CC1(C)CC(NC(=O)c2ccc(Oc3cccc(-c4ccncc4)c3C#N)c(Cl)c2)CC(C)(C)N1.
What is the InChIKey of 3-chloro-4-(2-cyano-3-pyridin-4-ylphenoxy)-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide?
The InChIKey is MXZVUVRRSBIXTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN4O2/c1-27(2)15-20(16-28(3,4)33-27)32-26(34)19-8-9-25(23(29)14-19)35-24-7-5-6-21(22(24)17-30)18-10-12-31-13-11-18/h5-14,20,33H,15-16H2,1-4H3,(H,32,34).
What are the key properties of 3-chloro-4-(2-cyano-3-pyridin-4-ylphenoxy)-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide?
3-chloro-4-(2-cyano-3-pyridin-4-ylphenoxy)-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide has a molecular weight of 489.02 g/mol, XLogP of 6.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(2-cyano-3-pyridin-4-ylphenoxy)-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide is sourced from PubChem (CID 67679630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).