6-tert-butyl-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyridine-3-carboxamide

C23H26ClN3O2 — CID 176795444

IUPAC6-tert-butyl-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyridine-3-carboxamide
SMILESCC(C)(C)c1ccc(C(=O)NC2CCC(Oc3ccc(C#N)c(Cl)c3)CC2)cn1
InChIInChI=1S/C23H26ClN3O2/c1-23(2,3)21-11-5-16(14-26-21)22(28)27-17-6-9-18(10-7-17)29-19-8-4-15(13-25)20(24)12-19/h4-5,8,11-12,14,17-18H,6-7,9-10H2,1-3H3,(H,27,28)
InChIKeyHDOZINRSOGXKEG-UHFFFAOYSA-N
MW411.93 g/mol
LogP5.02
Rot. Bonds4

About 6-tert-butyl-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyridine-3-carboxamide

6-tert-butyl-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyridine-3-carboxamide (PubChem CID 176795444) has the molecular formula C23H26ClN3O2 and a molecular weight of 411.93 g/mol. Its IUPAC name is 6-tert-butyl-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-tert-butyl-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyridine-3-carboxamide
PubChem CID176795444
Molecular FormulaC23H26ClN3O2
Molecular Weight411.93 g/mol
Exact Mass411.17
IUPAC Name6-tert-butyl-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyridine-3-carboxamide
SMILESCC(C)(C)c1ccc(C(=O)NC2CCC(Oc3ccc(C#N)c(Cl)c3)CC2)cn1
InChIInChI=1S/C23H26ClN3O2/c1-23(2,3)21-11-5-16(14-26-21)22(28)27-17-6-9-18(10-7-17)29-19-8-4-15(13-25)20(24)12-19/h4-5,8,11-12,14,17-18H,6-7,9-10H2,1-3H3,(H,27,28)
InChIKeyHDOZINRSOGXKEG-UHFFFAOYSA-N
XLogP5.02
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.93
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyridine-3-carboxamide?
The IUPAC name of 6-tert-butyl-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyridine-3-carboxamide (CID 176795444) is 6-tert-butyl-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-tert-butyl-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyridine-3-carboxamide?
The canonical SMILES for 6-tert-butyl-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyridine-3-carboxamide is CC(C)(C)c1ccc(C(=O)NC2CCC(Oc3ccc(C#N)c(Cl)c3)CC2)cn1.
What is the InChIKey of 6-tert-butyl-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyridine-3-carboxamide?
The InChIKey is HDOZINRSOGXKEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O2/c1-23(2,3)21-11-5-16(14-26-21)22(28)27-17-6-9-18(10-7-17)29-19-8-4-15(13-25)20(24)12-19/h4-5,8,11-12,14,17-18H,6-7,9-10H2,1-3H3,(H,27,28).
What are the key properties of 6-tert-butyl-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyridine-3-carboxamide?
6-tert-butyl-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyridine-3-carboxamide has a molecular weight of 411.93 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyridine-3-carboxamide is sourced from PubChem (CID 176795444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).