4-(4-amino-1,2,5-oxadiazole-3-carbonyl)-N-[4-(2,2,2-trifluoroethyl)phenyl]-1,4-diazocane-1-carboxamide

C18H21F3N6O3 — CID 178156660

IUPAC4-(4-amino-1,2,5-oxadiazole-3-carbonyl)-N-[4-(2,2,2-trifluoroethyl)phenyl]-1,4-diazocane-1-carboxamide
SMILESNc1nonc1C(=O)N1CCCCN(C(=O)Nc2ccc(CC(F)(F)F)cc2)CC1
InChIInChI=1S/C18H21F3N6O3/c19-18(20,21)11-12-3-5-13(6-4-12)23-17(29)27-8-2-1-7-26(9-10-27)16(28)14-15(22)25-30-24-14/h3-6H,1-2,7-11H2,(H2,22,25)(H,23,29)
InChIKeyUUSHRZRFKHKCRW-UHFFFAOYSA-N
MW426.40 g/mol
LogP2.53
Rot. Bonds3

About 4-(4-amino-1,2,5-oxadiazole-3-carbonyl)-N-[4-(2,2,2-trifluoroethyl)phenyl]-1,4-diazocane-1-carboxamide

4-(4-amino-1,2,5-oxadiazole-3-carbonyl)-N-[4-(2,2,2-trifluoroethyl)phenyl]-1,4-diazocane-1-carboxamide (PubChem CID 178156660) has the molecular formula C18H21F3N6O3 and a molecular weight of 426.40 g/mol. Its IUPAC name is 4-(4-amino-1,2,5-oxadiazole-3-carbonyl)-N-[4-(2,2,2-trifluoroethyl)phenyl]-1,4-diazocane-1-carboxamide.

Molecular Properties

Compound Name4-(4-amino-1,2,5-oxadiazole-3-carbonyl)-N-[4-(2,2,2-trifluoroethyl)phenyl]-1,4-diazocane-1-carboxamide
PubChem CID178156660
Molecular FormulaC18H21F3N6O3
Molecular Weight426.40 g/mol
Exact Mass426.16
IUPAC Name4-(4-amino-1,2,5-oxadiazole-3-carbonyl)-N-[4-(2,2,2-trifluoroethyl)phenyl]-1,4-diazocane-1-carboxamide
SMILESNc1nonc1C(=O)N1CCCCN(C(=O)Nc2ccc(CC(F)(F)F)cc2)CC1
InChIInChI=1S/C18H21F3N6O3/c19-18(20,21)11-12-3-5-13(6-4-12)23-17(29)27-8-2-1-7-26(9-10-27)16(28)14-15(22)25-30-24-14/h3-6H,1-2,7-11H2,(H2,22,25)(H,23,29)
InChIKeyUUSHRZRFKHKCRW-UHFFFAOYSA-N
XLogP2.53
TPSA117.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.40
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-(4-amino-1,2,5-oxadiazole-3-carbonyl)-N-(4-butylphenyl)-1,5-diazocane-1-carboxamide
CID 178156658
4-(4-amino-1,2,5-oxadiazole-3-carbonyl)-N-(2-chlorophenyl)piperazine-1-carboxamide
CID 46268599
4-(4-amino-1,2,5-oxadiazole-3-carbonyl)-N-(2,3-dimethylphenyl)piperazine-1-carboxamide
CID 46268601
[4-[2-[4-(4-amino-1,2,5-oxadiazole-3-carbonyl)piperazin-1-yl]ethyl]piperazin-1-yl]-(4-amino-1,2,5-oxadiazol-3-yl)methanone
CID 11452890
N-(4-aminophenyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
CID 62967404
(4-amino-1,2,5-oxadiazol-3-yl)-[4-(2-hydroxyphenyl)piperazin-1-yl]methanone
CID 62688520
N-[4-(2-amino-2-sulfanylideneethyl)phenyl]pyrrolidine-1-carboxamide
CID 79161528
N-[4-(sulfamoylmethyl)phenyl]pyrrolidine-1-carboxamide
CID 79161755
4-(pyrrolidine-1-carbonylamino)benzoic acid
CID 39732858
N-[4-(2-hydroxyethyl)phenyl]azepane-1-carboxamide
CID 79152025
N-[4-(2-amino-2-sulfanylideneethyl)phenyl]azepane-1-carboxamide
CID 79152198
N-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-1-carboxamide
CID 115778116

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-1,2,5-oxadiazole-3-carbonyl)-N-[4-(2,2,2-trifluoroethyl)phenyl]-1,4-diazocane-1-carboxamide?
The IUPAC name of 4-(4-amino-1,2,5-oxadiazole-3-carbonyl)-N-[4-(2,2,2-trifluoroethyl)phenyl]-1,4-diazocane-1-carboxamide (CID 178156660) is 4-(4-amino-1,2,5-oxadiazole-3-carbonyl)-N-[4-(2,2,2-trifluoroethyl)phenyl]-1,4-diazocane-1-carboxamide.
What is the SMILES notation for 4-(4-amino-1,2,5-oxadiazole-3-carbonyl)-N-[4-(2,2,2-trifluoroethyl)phenyl]-1,4-diazocane-1-carboxamide?
The canonical SMILES for 4-(4-amino-1,2,5-oxadiazole-3-carbonyl)-N-[4-(2,2,2-trifluoroethyl)phenyl]-1,4-diazocane-1-carboxamide is Nc1nonc1C(=O)N1CCCCN(C(=O)Nc2ccc(CC(F)(F)F)cc2)CC1.
What is the InChIKey of 4-(4-amino-1,2,5-oxadiazole-3-carbonyl)-N-[4-(2,2,2-trifluoroethyl)phenyl]-1,4-diazocane-1-carboxamide?
The InChIKey is UUSHRZRFKHKCRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N6O3/c19-18(20,21)11-12-3-5-13(6-4-12)23-17(29)27-8-2-1-7-26(9-10-27)16(28)14-15(22)25-30-24-14/h3-6H,1-2,7-11H2,(H2,22,25)(H,23,29).
What are the key properties of 4-(4-amino-1,2,5-oxadiazole-3-carbonyl)-N-[4-(2,2,2-trifluoroethyl)phenyl]-1,4-diazocane-1-carboxamide?
4-(4-amino-1,2,5-oxadiazole-3-carbonyl)-N-[4-(2,2,2-trifluoroethyl)phenyl]-1,4-diazocane-1-carboxamide has a molecular weight of 426.40 g/mol, XLogP of 2.53, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-1,2,5-oxadiazole-3-carbonyl)-N-[4-(2,2,2-trifluoroethyl)phenyl]-1,4-diazocane-1-carboxamide is sourced from PubChem (CID 178156660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).