5-butoxy-N-(2-cyclopropyl-2-hydroxypropyl)-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxamide

C22H26F3N3O3 — CID 91571801

IUPAC5-butoxy-N-(2-cyclopropyl-2-hydroxypropyl)-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxamide
SMILESCCCCOc1ncc(C(=O)NCC(C)(O)C2CC2)nc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H26F3N3O3/c1-3-4-11-31-20-18(14-5-7-16(8-6-14)22(23,24)25)28-17(12-26-20)19(29)27-13-21(2,30)15-9-10-15/h5-8,12,15,30H,3-4,9-11,13H2,1-2H3,(H,27,29)
InChIKeyUDAZOZIYJDZBOU-UHFFFAOYSA-N
MW437.46 g/mol
LogP4.23
Rot. Bonds9

About 5-butoxy-N-(2-cyclopropyl-2-hydroxypropyl)-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxamide

5-butoxy-N-(2-cyclopropyl-2-hydroxypropyl)-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxamide (PubChem CID 91571801) has the molecular formula C22H26F3N3O3 and a molecular weight of 437.46 g/mol. Its IUPAC name is 5-butoxy-N-(2-cyclopropyl-2-hydroxypropyl)-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name5-butoxy-N-(2-cyclopropyl-2-hydroxypropyl)-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxamide
PubChem CID91571801
Molecular FormulaC22H26F3N3O3
Molecular Weight437.46 g/mol
Exact Mass437.19
IUPAC Name5-butoxy-N-(2-cyclopropyl-2-hydroxypropyl)-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxamide
SMILESCCCCOc1ncc(C(=O)NCC(C)(O)C2CC2)nc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H26F3N3O3/c1-3-4-11-31-20-18(14-5-7-16(8-6-14)22(23,24)25)28-17(12-26-20)19(29)27-13-21(2,30)15-9-10-15/h5-8,12,15,30H,3-4,9-11,13H2,1-2H3,(H,27,29)
InChIKeyUDAZOZIYJDZBOU-UHFFFAOYSA-N
XLogP4.23
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.46
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2-cyclopropyl-2-hydroxypropyl)-6-(4-fluorophenyl)-5-(3-methoxypropoxy)pyrazine-2-carboxamide
CID 24856593
N-(2-cyclopropyl-2-hydroxypropyl)-5-(cyclopropylmethoxy)-6-(4-fluorophenyl)pyrazine-2-carboxamide
CID 24800607
N-(2-cyclopropyl-2-hydroxypropyl)-6-(4-fluorophenyl)-5-[(2R)-2-methoxypropoxy]pyrazine-2-carboxamide
CID 24856676
[5-(2,2,2-trifluoroethoxy)-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl] N-[(2R)-2-cyclopropyl-2-hydroxypropyl]carbamate
CID 87579458
N-(2-cyclopropyl-2-hydroxypropyl)-6-(4-fluorophenyl)-5-(oxolan-2-ylmethoxy)pyrazine-2-carboxamide
CID 91368368
N-(2-cyclopropyl-2-hydroxypropyl)-6-(2,4-dichlorophenyl)-5-(2-methoxyethoxy)pyrazine-2-carboxamide
CID 86616973
6-butoxy-5-(4-chlorophenyl)-N-(2-cyclopropyl-2-hydroxypropyl)pyridine-3-carboxamide;2-cyclopropyl-2-trimethylsilyloxypropanenitrile
CID 21109720
1-(2-cyclopropyl-2-hydroxypropyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 90499492
N-[(2S)-2-cyclopropyl-2-hydroxypropyl]-4-(trifluoromethoxy)benzamide
CID 95986148
N-[(2S)-3-cyclopropyl-2-hydroxypropyl]-6-(4-fluorophenyl)-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide
CID 162119855
N-(2-cyclopropyl-2-hydroxypropyl)-6-(cyclopropylmethoxy)-5-(4-fluorophenyl)pyridine-3-carboxamide
CID 21109682
N-[(1S)-1-cyclopropyl-2-hydroxypropyl]-6-(4-fluorophenyl)-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide
CID 160897886

Frequently Asked Questions

What is the IUPAC name of 5-butoxy-N-(2-cyclopropyl-2-hydroxypropyl)-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxamide?
The IUPAC name of 5-butoxy-N-(2-cyclopropyl-2-hydroxypropyl)-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxamide (CID 91571801) is 5-butoxy-N-(2-cyclopropyl-2-hydroxypropyl)-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxamide.
What is the SMILES notation for 5-butoxy-N-(2-cyclopropyl-2-hydroxypropyl)-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxamide?
The canonical SMILES for 5-butoxy-N-(2-cyclopropyl-2-hydroxypropyl)-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxamide is CCCCOc1ncc(C(=O)NCC(C)(O)C2CC2)nc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 5-butoxy-N-(2-cyclopropyl-2-hydroxypropyl)-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxamide?
The InChIKey is UDAZOZIYJDZBOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N3O3/c1-3-4-11-31-20-18(14-5-7-16(8-6-14)22(23,24)25)28-17(12-26-20)19(29)27-13-21(2,30)15-9-10-15/h5-8,12,15,30H,3-4,9-11,13H2,1-2H3,(H,27,29).
What are the key properties of 5-butoxy-N-(2-cyclopropyl-2-hydroxypropyl)-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxamide?
5-butoxy-N-(2-cyclopropyl-2-hydroxypropyl)-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxamide has a molecular weight of 437.46 g/mol, XLogP of 4.23, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butoxy-N-(2-cyclopropyl-2-hydroxypropyl)-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxamide is sourced from PubChem (CID 91571801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).