N-[(3,4-dihydroxyoxan-2-yl)methyl]-3-ethyl-1-methyl-5-methylidenecyclohexane-1-carboxamide;6-(trifluoromethyl)pyrazin-2-amine

C22H33F3N4O4 — CID 171557266

IUPACN-[(3,4-dihydroxyoxan-2-yl)methyl]-3-ethyl-1-methyl-5-methylidenecyclohexane-1-carboxamide;6-(trifluoromethyl)pyrazin-2-amine
SMILESC=C1CC(CC)CC(C)(C(=O)NCC2OCCC(O)C2O)C1.Nc1cncc(C(F)(F)F)n1
InChIInChI=1S/C17H29NO4.C5H4F3N3/c1-4-12-7-11(2)8-17(3,9-12)16(21)18-10-14-15(20)13(19)5-6-22-14;6-5(7,8)3-1-10-2-4(9)11-3/h12-15,19-20H,2,4-10H2,1,3H3,(H,18,21);1-2H,(H2,9,11)
InChIKeyHGRXEMHOSZBMHO-UHFFFAOYSA-N
MW474.52 g/mol
LogP2.46
Rot. Bonds4

About N-[(3,4-dihydroxyoxan-2-yl)methyl]-3-ethyl-1-methyl-5-methylidenecyclohexane-1-carboxamide;6-(trifluoromethyl)pyrazin-2-amine

N-[(3,4-dihydroxyoxan-2-yl)methyl]-3-ethyl-1-methyl-5-methylidenecyclohexane-1-carboxamide;6-(trifluoromethyl)pyrazin-2-amine (PubChem CID 171557266) has the molecular formula C22H33F3N4O4 and a molecular weight of 474.52 g/mol. Its IUPAC name is N-[(3,4-dihydroxyoxan-2-yl)methyl]-3-ethyl-1-methyl-5-methylidenecyclohexane-1-carboxamide;6-(trifluoromethyl)pyrazin-2-amine.

Molecular Properties

Compound NameN-[(3,4-dihydroxyoxan-2-yl)methyl]-3-ethyl-1-methyl-5-methylidenecyclohexane-1-carboxamide;6-(trifluoromethyl)pyrazin-2-amine
PubChem CID171557266
Molecular FormulaC22H33F3N4O4
Molecular Weight474.52 g/mol
Exact Mass474.25
IUPAC NameN-[(3,4-dihydroxyoxan-2-yl)methyl]-3-ethyl-1-methyl-5-methylidenecyclohexane-1-carboxamide;6-(trifluoromethyl)pyrazin-2-amine
SMILESC=C1CC(CC)CC(C)(C(=O)NCC2OCCC(O)C2O)C1.Nc1cncc(C(F)(F)F)n1
InChIInChI=1S/C17H29NO4.C5H4F3N3/c1-4-12-7-11(2)8-17(3,9-12)16(21)18-10-14-15(20)13(19)5-6-22-14;6-5(7,8)3-1-10-2-4(9)11-3/h12-15,19-20H,2,4-10H2,1,3H3,(H,18,21);1-2H,(H2,9,11)
InChIKeyHGRXEMHOSZBMHO-UHFFFAOYSA-N
XLogP2.46
TPSA130.59 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 52.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]adamantane-1-carboxamide
CID 167221951
2-(1-adamantyl)-N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]acetamide
CID 167221952
N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 167221958
N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]bicyclo[1.1.1]pentane-1-carboxamide
CID 170982638
N-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]cyclohexyl]cyclopentanecarboxamide
CID 171556896
4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 171557591
N-[4-(cyclopentylamino)cyclohexyl]-2-[(2R,3R,4R,5R)-3-hydroxy-4-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]acetamide
CID 171558383
N-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methyl]-3-methylbicyclo[3.3.1]nonane-3-carboxamide;6-(trifluoromethyl)pyrazin-2-amine
CID 171558407
(1S,4R)-N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 171558841
N-[(3,4-dihydroxyoxan-2-yl)methyl]-3-ethyl-N,1-dimethyl-5-methylidenecyclohexane-1-carboxamide;ethane;6-(trifluoromethyl)pyrazin-2-amine
CID 177015475
2-(1-adamantyl)-N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-3-methylbutanamide
CID 177015647
N-[(3,4-dihydroxyoxan-2-yl)methyl]propanamide;ethane;6-(trifluoromethyl)pyrazin-2-amine
CID 177015854

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dihydroxyoxan-2-yl)methyl]-3-ethyl-1-methyl-5-methylidenecyclohexane-1-carboxamide;6-(trifluoromethyl)pyrazin-2-amine?
The IUPAC name of N-[(3,4-dihydroxyoxan-2-yl)methyl]-3-ethyl-1-methyl-5-methylidenecyclohexane-1-carboxamide;6-(trifluoromethyl)pyrazin-2-amine (CID 171557266) is N-[(3,4-dihydroxyoxan-2-yl)methyl]-3-ethyl-1-methyl-5-methylidenecyclohexane-1-carboxamide;6-(trifluoromethyl)pyrazin-2-amine.
What is the SMILES notation for N-[(3,4-dihydroxyoxan-2-yl)methyl]-3-ethyl-1-methyl-5-methylidenecyclohexane-1-carboxamide;6-(trifluoromethyl)pyrazin-2-amine?
The canonical SMILES for N-[(3,4-dihydroxyoxan-2-yl)methyl]-3-ethyl-1-methyl-5-methylidenecyclohexane-1-carboxamide;6-(trifluoromethyl)pyrazin-2-amine is C=C1CC(CC)CC(C)(C(=O)NCC2OCCC(O)C2O)C1.Nc1cncc(C(F)(F)F)n1.
What is the InChIKey of N-[(3,4-dihydroxyoxan-2-yl)methyl]-3-ethyl-1-methyl-5-methylidenecyclohexane-1-carboxamide;6-(trifluoromethyl)pyrazin-2-amine?
The InChIKey is HGRXEMHOSZBMHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO4.C5H4F3N3/c1-4-12-7-11(2)8-17(3,9-12)16(21)18-10-14-15(20)13(19)5-6-22-14;6-5(7,8)3-1-10-2-4(9)11-3/h12-15,19-20H,2,4-10H2,1,3H3,(H,18,21);1-2H,(H2,9,11).
What are the key properties of N-[(3,4-dihydroxyoxan-2-yl)methyl]-3-ethyl-1-methyl-5-methylidenecyclohexane-1-carboxamide;6-(trifluoromethyl)pyrazin-2-amine?
N-[(3,4-dihydroxyoxan-2-yl)methyl]-3-ethyl-1-methyl-5-methylidenecyclohexane-1-carboxamide;6-(trifluoromethyl)pyrazin-2-amine has a molecular weight of 474.52 g/mol, XLogP of 2.46, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dihydroxyoxan-2-yl)methyl]-3-ethyl-1-methyl-5-methylidenecyclohexane-1-carboxamide;6-(trifluoromethyl)pyrazin-2-amine is sourced from PubChem (CID 171557266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).