N-[4-(4-cyanophenoxy)cyclohexyl]-6-[4-(4-pyrrolidin-1-ylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide

C36H39N5O4 — CID 66710659

IUPACN-[4-(4-cyanophenoxy)cyclohexyl]-6-[4-(4-pyrrolidin-1-ylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide
SMILESN#Cc1ccc(OC2CCC(NC(=O)c3ccc(C(=O)N4CCC(C(=O)c5ccc(N6CCCC6)cc5)CC4)nc3)CC2)cc1
InChIInChI=1S/C36H39N5O4/c37-23-25-3-12-31(13-4-25)45-32-14-8-29(9-15-32)39-35(43)28-7-16-33(38-24-28)36(44)41-21-17-27(18-22-41)34(42)26-5-10-30(11-6-26)40-19-1-2-20-40/h3-7,10-13,16,24,27,29,32H,1-2,8-9,14-15,17-22H2,(H,39,43)
InChIKeyPWNFGRQMNJTNJN-UHFFFAOYSA-N
MW605.74 g/mol
LogP5.41
Rot. Bonds8

About N-[4-(4-cyanophenoxy)cyclohexyl]-6-[4-(4-pyrrolidin-1-ylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide

N-[4-(4-cyanophenoxy)cyclohexyl]-6-[4-(4-pyrrolidin-1-ylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide (PubChem CID 66710659) has the molecular formula C36H39N5O4 and a molecular weight of 605.74 g/mol. Its IUPAC name is N-[4-(4-cyanophenoxy)cyclohexyl]-6-[4-(4-pyrrolidin-1-ylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(4-cyanophenoxy)cyclohexyl]-6-[4-(4-pyrrolidin-1-ylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide
PubChem CID66710659
Molecular FormulaC36H39N5O4
Molecular Weight605.74 g/mol
Exact Mass605.30
IUPAC NameN-[4-(4-cyanophenoxy)cyclohexyl]-6-[4-(4-pyrrolidin-1-ylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide
SMILESN#Cc1ccc(OC2CCC(NC(=O)c3ccc(C(=O)N4CCC(C(=O)c5ccc(N6CCCC6)cc5)CC4)nc3)CC2)cc1
InChIInChI=1S/C36H39N5O4/c37-23-25-3-12-31(13-4-25)45-32-14-8-29(9-15-32)39-35(43)28-7-16-33(38-24-28)36(44)41-21-17-27(18-22-41)34(42)26-5-10-30(11-6-26)40-19-1-2-20-40/h3-7,10-13,16,24,27,29,32H,1-2,8-9,14-15,17-22H2,(H,39,43)
InChIKeyPWNFGRQMNJTNJN-UHFFFAOYSA-N
XLogP5.41
TPSA115.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.74
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-cyanophenoxy)cyclohexyl]-6-[4-(4-pyrrolidin-1-ylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide?
The IUPAC name of N-[4-(4-cyanophenoxy)cyclohexyl]-6-[4-(4-pyrrolidin-1-ylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide (CID 66710659) is N-[4-(4-cyanophenoxy)cyclohexyl]-6-[4-(4-pyrrolidin-1-ylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[4-(4-cyanophenoxy)cyclohexyl]-6-[4-(4-pyrrolidin-1-ylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide?
The canonical SMILES for N-[4-(4-cyanophenoxy)cyclohexyl]-6-[4-(4-pyrrolidin-1-ylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide is N#Cc1ccc(OC2CCC(NC(=O)c3ccc(C(=O)N4CCC(C(=O)c5ccc(N6CCCC6)cc5)CC4)nc3)CC2)cc1.
What is the InChIKey of N-[4-(4-cyanophenoxy)cyclohexyl]-6-[4-(4-pyrrolidin-1-ylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide?
The InChIKey is PWNFGRQMNJTNJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N5O4/c37-23-25-3-12-31(13-4-25)45-32-14-8-29(9-15-32)39-35(43)28-7-16-33(38-24-28)36(44)41-21-17-27(18-22-41)34(42)26-5-10-30(11-6-26)40-19-1-2-20-40/h3-7,10-13,16,24,27,29,32H,1-2,8-9,14-15,17-22H2,(H,39,43).
What are the key properties of N-[4-(4-cyanophenoxy)cyclohexyl]-6-[4-(4-pyrrolidin-1-ylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide?
N-[4-(4-cyanophenoxy)cyclohexyl]-6-[4-(4-pyrrolidin-1-ylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide has a molecular weight of 605.74 g/mol, XLogP of 5.41, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-cyanophenoxy)cyclohexyl]-6-[4-(4-pyrrolidin-1-ylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide is sourced from PubChem (CID 66710659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).