N-(4,4-difluorocyclohexyl)-4-(3-quinolin-2-yl-1,2,4-oxadiazol-5-yl)piperazine-1-carboxamide

C22H24F2N6O2 — CID 53387030

IUPACN-(4,4-difluorocyclohexyl)-4-(3-quinolin-2-yl-1,2,4-oxadiazol-5-yl)piperazine-1-carboxamide
SMILESO=C(NC1CCC(F)(F)CC1)N1CCN(c2nc(-c3ccc4ccccc4n3)no2)CC1
InChIInChI=1S/C22H24F2N6O2/c23-22(24)9-7-16(8-10-22)25-20(31)29-11-13-30(14-12-29)21-27-19(28-32-21)18-6-5-15-3-1-2-4-17(15)26-18/h1-6,16H,7-14H2,(H,25,31)
InChIKeyPEMTWAKHOMWYRY-UHFFFAOYSA-N
MW442.47 g/mol
LogP3.69
Rot. Bonds3

About N-(4,4-difluorocyclohexyl)-4-(3-quinolin-2-yl-1,2,4-oxadiazol-5-yl)piperazine-1-carboxamide

N-(4,4-difluorocyclohexyl)-4-(3-quinolin-2-yl-1,2,4-oxadiazol-5-yl)piperazine-1-carboxamide (PubChem CID 53387030) has the molecular formula C22H24F2N6O2 and a molecular weight of 442.47 g/mol. Its IUPAC name is N-(4,4-difluorocyclohexyl)-4-(3-quinolin-2-yl-1,2,4-oxadiazol-5-yl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(4,4-difluorocyclohexyl)-4-(3-quinolin-2-yl-1,2,4-oxadiazol-5-yl)piperazine-1-carboxamide
PubChem CID53387030
Molecular FormulaC22H24F2N6O2
Molecular Weight442.47 g/mol
Exact Mass442.19
IUPAC NameN-(4,4-difluorocyclohexyl)-4-(3-quinolin-2-yl-1,2,4-oxadiazol-5-yl)piperazine-1-carboxamide
SMILESO=C(NC1CCC(F)(F)CC1)N1CCN(c2nc(-c3ccc4ccccc4n3)no2)CC1
InChIInChI=1S/C22H24F2N6O2/c23-22(24)9-7-16(8-10-22)25-20(31)29-11-13-30(14-12-29)21-27-19(28-32-21)18-6-5-15-3-1-2-4-17(15)26-18/h1-6,16H,7-14H2,(H,25,31)
InChIKeyPEMTWAKHOMWYRY-UHFFFAOYSA-N
XLogP3.69
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4,4-difluorocyclohexyl)-4-(3-quinolin-2-yl-1,2,4-oxadiazol-5-yl)piperazine-1-carboxamide?
The IUPAC name of N-(4,4-difluorocyclohexyl)-4-(3-quinolin-2-yl-1,2,4-oxadiazol-5-yl)piperazine-1-carboxamide (CID 53387030) is N-(4,4-difluorocyclohexyl)-4-(3-quinolin-2-yl-1,2,4-oxadiazol-5-yl)piperazine-1-carboxamide.
What is the SMILES notation for N-(4,4-difluorocyclohexyl)-4-(3-quinolin-2-yl-1,2,4-oxadiazol-5-yl)piperazine-1-carboxamide?
The canonical SMILES for N-(4,4-difluorocyclohexyl)-4-(3-quinolin-2-yl-1,2,4-oxadiazol-5-yl)piperazine-1-carboxamide is O=C(NC1CCC(F)(F)CC1)N1CCN(c2nc(-c3ccc4ccccc4n3)no2)CC1.
What is the InChIKey of N-(4,4-difluorocyclohexyl)-4-(3-quinolin-2-yl-1,2,4-oxadiazol-5-yl)piperazine-1-carboxamide?
The InChIKey is PEMTWAKHOMWYRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N6O2/c23-22(24)9-7-16(8-10-22)25-20(31)29-11-13-30(14-12-29)21-27-19(28-32-21)18-6-5-15-3-1-2-4-17(15)26-18/h1-6,16H,7-14H2,(H,25,31).
What are the key properties of N-(4,4-difluorocyclohexyl)-4-(3-quinolin-2-yl-1,2,4-oxadiazol-5-yl)piperazine-1-carboxamide?
N-(4,4-difluorocyclohexyl)-4-(3-quinolin-2-yl-1,2,4-oxadiazol-5-yl)piperazine-1-carboxamide has a molecular weight of 442.47 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4-difluorocyclohexyl)-4-(3-quinolin-2-yl-1,2,4-oxadiazol-5-yl)piperazine-1-carboxamide is sourced from PubChem (CID 53387030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).