3-chloro-4-[3-(cyanomethyl)-2-pyrimidin-5-ylphenoxy]-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide

C28H30ClN5O2 — CID 67679345

IUPAC3-chloro-4-[3-(cyanomethyl)-2-pyrimidin-5-ylphenoxy]-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide
SMILESCC1(C)CC(NC(=O)c2ccc(Oc3cccc(CC#N)c3-c3cncnc3)c(Cl)c2)CC(C)(C)N1
InChIInChI=1S/C28H30ClN5O2/c1-27(2)13-21(14-28(3,4)34-27)33-26(35)19-8-9-23(22(29)12-19)36-24-7-5-6-18(10-11-30)25(24)20-15-31-17-32-16-20/h5-9,12,15-17,21,34H,10,13-14H2,1-4H3,(H,33,35)
InChIKeyBRZIRQCHSUTBFR-UHFFFAOYSA-N
MW504.03 g/mol
LogP5.69
Rot. Bonds6

About 3-chloro-4-[3-(cyanomethyl)-2-pyrimidin-5-ylphenoxy]-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide

3-chloro-4-[3-(cyanomethyl)-2-pyrimidin-5-ylphenoxy]-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide (PubChem CID 67679345) has the molecular formula C28H30ClN5O2 and a molecular weight of 504.03 g/mol. Its IUPAC name is 3-chloro-4-[3-(cyanomethyl)-2-pyrimidin-5-ylphenoxy]-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name3-chloro-4-[3-(cyanomethyl)-2-pyrimidin-5-ylphenoxy]-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide
PubChem CID67679345
Molecular FormulaC28H30ClN5O2
Molecular Weight504.03 g/mol
Exact Mass503.21
IUPAC Name3-chloro-4-[3-(cyanomethyl)-2-pyrimidin-5-ylphenoxy]-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide
SMILESCC1(C)CC(NC(=O)c2ccc(Oc3cccc(CC#N)c3-c3cncnc3)c(Cl)c2)CC(C)(C)N1
InChIInChI=1S/C28H30ClN5O2/c1-27(2)13-21(14-28(3,4)34-27)33-26(35)19-8-9-23(22(29)12-19)36-24-7-5-6-18(10-11-30)25(24)20-15-31-17-32-16-20/h5-9,12,15-17,21,34H,10,13-14H2,1-4H3,(H,33,35)
InChIKeyBRZIRQCHSUTBFR-UHFFFAOYSA-N
XLogP5.69
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.03
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[3-(cyanomethyl)-2-pyrimidin-5-ylphenoxy]-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide?
The IUPAC name of 3-chloro-4-[3-(cyanomethyl)-2-pyrimidin-5-ylphenoxy]-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide (CID 67679345) is 3-chloro-4-[3-(cyanomethyl)-2-pyrimidin-5-ylphenoxy]-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide.
What is the SMILES notation for 3-chloro-4-[3-(cyanomethyl)-2-pyrimidin-5-ylphenoxy]-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide?
The canonical SMILES for 3-chloro-4-[3-(cyanomethyl)-2-pyrimidin-5-ylphenoxy]-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide is CC1(C)CC(NC(=O)c2ccc(Oc3cccc(CC#N)c3-c3cncnc3)c(Cl)c2)CC(C)(C)N1.
What is the InChIKey of 3-chloro-4-[3-(cyanomethyl)-2-pyrimidin-5-ylphenoxy]-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide?
The InChIKey is BRZIRQCHSUTBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN5O2/c1-27(2)13-21(14-28(3,4)34-27)33-26(35)19-8-9-23(22(29)12-19)36-24-7-5-6-18(10-11-30)25(24)20-15-31-17-32-16-20/h5-9,12,15-17,21,34H,10,13-14H2,1-4H3,(H,33,35).
What are the key properties of 3-chloro-4-[3-(cyanomethyl)-2-pyrimidin-5-ylphenoxy]-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide?
3-chloro-4-[3-(cyanomethyl)-2-pyrimidin-5-ylphenoxy]-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide has a molecular weight of 504.03 g/mol, XLogP of 5.69, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[3-(cyanomethyl)-2-pyrimidin-5-ylphenoxy]-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide is sourced from PubChem (CID 67679345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).