N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-[(4-methylcyclohexylidene)methyl]pyrazine-2-carboxamide

C26H29ClN4O2 — CID 166980965

IUPACN-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-[(4-methylcyclohexylidene)methyl]pyrazine-2-carboxamide
SMILESCC1CCC(=Cc2cnc(C(=O)NC3CCC(Oc4ccc(C#N)c(Cl)c4)CC3)cn2)CC1
InChIInChI=1S/C26H29ClN4O2/c1-17-2-4-18(5-3-17)12-21-15-30-25(16-29-21)26(32)31-20-7-10-22(11-8-20)33-23-9-6-19(14-28)24(27)13-23/h6,9,12-13,15-17,20,22H,2-5,7-8,10-11H2,1H3,(H,31,32)/b18-12-
InChIKeyYSNUAFWGCYMQNW-PDGQHHTCSA-N
MW465.00 g/mol
LogP5.72
Rot. Bonds5

About N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-[(4-methylcyclohexylidene)methyl]pyrazine-2-carboxamide

N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-[(4-methylcyclohexylidene)methyl]pyrazine-2-carboxamide (PubChem CID 166980965) has the molecular formula C26H29ClN4O2 and a molecular weight of 465.00 g/mol. Its IUPAC name is N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-[(4-methylcyclohexylidene)methyl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-[(4-methylcyclohexylidene)methyl]pyrazine-2-carboxamide
PubChem CID166980965
Molecular FormulaC26H29ClN4O2
Molecular Weight465.00 g/mol
Exact Mass464.20
IUPAC NameN-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-[(4-methylcyclohexylidene)methyl]pyrazine-2-carboxamide
SMILESCC1CCC(=Cc2cnc(C(=O)NC3CCC(Oc4ccc(C#N)c(Cl)c4)CC3)cn2)CC1
InChIInChI=1S/C26H29ClN4O2/c1-17-2-4-18(5-3-17)12-21-15-30-25(16-29-21)26(32)31-20-7-10-22(11-8-20)33-23-9-6-19(14-28)24(27)13-23/h6,9,12-13,15-17,20,22H,2-5,7-8,10-11H2,1H3,(H,31,32)/b18-12-
InChIKeyYSNUAFWGCYMQNW-PDGQHHTCSA-N
XLogP5.72
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.00
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-[(4-methylcyclohexylidene)methyl]pyrazine-2-carboxamide?
The IUPAC name of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-[(4-methylcyclohexylidene)methyl]pyrazine-2-carboxamide (CID 166980965) is N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-[(4-methylcyclohexylidene)methyl]pyrazine-2-carboxamide.
What is the SMILES notation for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-[(4-methylcyclohexylidene)methyl]pyrazine-2-carboxamide?
The canonical SMILES for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-[(4-methylcyclohexylidene)methyl]pyrazine-2-carboxamide is CC1CCC(=Cc2cnc(C(=O)NC3CCC(Oc4ccc(C#N)c(Cl)c4)CC3)cn2)CC1.
What is the InChIKey of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-[(4-methylcyclohexylidene)methyl]pyrazine-2-carboxamide?
The InChIKey is YSNUAFWGCYMQNW-PDGQHHTCSA-N. The full InChI is InChI=1S/C26H29ClN4O2/c1-17-2-4-18(5-3-17)12-21-15-30-25(16-29-21)26(32)31-20-7-10-22(11-8-20)33-23-9-6-19(14-28)24(27)13-23/h6,9,12-13,15-17,20,22H,2-5,7-8,10-11H2,1H3,(H,31,32)/b18-12-.
What are the key properties of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-[(4-methylcyclohexylidene)methyl]pyrazine-2-carboxamide?
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-[(4-methylcyclohexylidene)methyl]pyrazine-2-carboxamide has a molecular weight of 465.00 g/mol, XLogP of 5.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-[(4-methylcyclohexylidene)methyl]pyrazine-2-carboxamide is sourced from PubChem (CID 166980965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).