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

C25H41F3N4O4 — CID 177015475

IUPACN-[(3,4-dihydroxyoxan-2-yl)methyl]-3-ethyl-N,1-dimethyl-5-methylidenecyclohexane-1-carboxamide;ethane;6-(trifluoromethyl)pyrazin-2-amine
SMILESC=C1CC(CC)CC(C)(C(=O)N(C)CC2OCCC(O)C2O)C1.CC.Nc1cncc(C(F)(F)F)n1
InChIInChI=1S/C18H31NO4.C5H4F3N3.C2H6/c1-5-13-8-12(2)9-18(3,10-13)17(22)19(4)11-15-16(21)14(20)6-7-23-15;6-5(7,8)3-1-10-2-4(9)11-3;1-2/h13-16,20-21H,2,5-11H2,1,3-4H3;1-2H,(H2,9,11);1-2H3
InChIKeyXATRJIINEPSPSV-UHFFFAOYSA-N
MW518.62 g/mol
LogP3.83
Rot. Bonds4

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

N-[(3,4-dihydroxyoxan-2-yl)methyl]-3-ethyl-N,1-dimethyl-5-methylidenecyclohexane-1-carboxamide;ethane;6-(trifluoromethyl)pyrazin-2-amine (PubChem CID 177015475) has the molecular formula C25H41F3N4O4 and a molecular weight of 518.62 g/mol. Its IUPAC name is N-[(3,4-dihydroxyoxan-2-yl)methyl]-3-ethyl-N,1-dimethyl-5-methylidenecyclohexane-1-carboxamide;ethane;6-(trifluoromethyl)pyrazin-2-amine.

Molecular Properties

Compound NameN-[(3,4-dihydroxyoxan-2-yl)methyl]-3-ethyl-N,1-dimethyl-5-methylidenecyclohexane-1-carboxamide;ethane;6-(trifluoromethyl)pyrazin-2-amine
PubChem CID177015475
Molecular FormulaC25H41F3N4O4
Molecular Weight518.62 g/mol
Exact Mass518.31
IUPAC NameN-[(3,4-dihydroxyoxan-2-yl)methyl]-3-ethyl-N,1-dimethyl-5-methylidenecyclohexane-1-carboxamide;ethane;6-(trifluoromethyl)pyrazin-2-amine
SMILESC=C1CC(CC)CC(C)(C(=O)N(C)CC2OCCC(O)C2O)C1.CC.Nc1cncc(C(F)(F)F)n1
InChIInChI=1S/C18H31NO4.C5H4F3N3.C2H6/c1-5-13-8-12(2)9-18(3,10-13)17(22)19(4)11-15-16(21)14(20)6-7-23-15;6-5(7,8)3-1-10-2-4(9)11-3;1-2/h13-16,20-21H,2,5-11H2,1,3-4H3;1-2H,(H2,9,11);1-2H3
InChIKeyXATRJIINEPSPSV-UHFFFAOYSA-N
XLogP3.83
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.62
LogP ≤ 53.83
H-Bond Donors ≤ 53
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-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]cyclohexyl]cyclopentanecarboxamide
CID 171556896
N-[(3,4-dihydroxyoxan-2-yl)methyl]-3-ethyl-1-methyl-5-methylidenecyclohexane-1-carboxamide;6-(trifluoromethyl)pyrazin-2-amine
CID 171557266
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
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
propan-2-yl 4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]cyclohexane-1-carboxylate
CID 178946281
N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-N-propan-2-yladamantane-1-carboxamide
CID 178946354

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dihydroxyoxan-2-yl)methyl]-3-ethyl-N,1-dimethyl-5-methylidenecyclohexane-1-carboxamide;ethane;6-(trifluoromethyl)pyrazin-2-amine?
The IUPAC name of N-[(3,4-dihydroxyoxan-2-yl)methyl]-3-ethyl-N,1-dimethyl-5-methylidenecyclohexane-1-carboxamide;ethane;6-(trifluoromethyl)pyrazin-2-amine (CID 177015475) is N-[(3,4-dihydroxyoxan-2-yl)methyl]-3-ethyl-N,1-dimethyl-5-methylidenecyclohexane-1-carboxamide;ethane;6-(trifluoromethyl)pyrazin-2-amine.
What is the SMILES notation for N-[(3,4-dihydroxyoxan-2-yl)methyl]-3-ethyl-N,1-dimethyl-5-methylidenecyclohexane-1-carboxamide;ethane;6-(trifluoromethyl)pyrazin-2-amine?
The canonical SMILES for N-[(3,4-dihydroxyoxan-2-yl)methyl]-3-ethyl-N,1-dimethyl-5-methylidenecyclohexane-1-carboxamide;ethane;6-(trifluoromethyl)pyrazin-2-amine is C=C1CC(CC)CC(C)(C(=O)N(C)CC2OCCC(O)C2O)C1.CC.Nc1cncc(C(F)(F)F)n1.
What is the InChIKey of N-[(3,4-dihydroxyoxan-2-yl)methyl]-3-ethyl-N,1-dimethyl-5-methylidenecyclohexane-1-carboxamide;ethane;6-(trifluoromethyl)pyrazin-2-amine?
The InChIKey is XATRJIINEPSPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO4.C5H4F3N3.C2H6/c1-5-13-8-12(2)9-18(3,10-13)17(22)19(4)11-15-16(21)14(20)6-7-23-15;6-5(7,8)3-1-10-2-4(9)11-3;1-2/h13-16,20-21H,2,5-11H2,1,3-4H3;1-2H,(H2,9,11);1-2H3.
What are the key properties of N-[(3,4-dihydroxyoxan-2-yl)methyl]-3-ethyl-N,1-dimethyl-5-methylidenecyclohexane-1-carboxamide;ethane;6-(trifluoromethyl)pyrazin-2-amine?
N-[(3,4-dihydroxyoxan-2-yl)methyl]-3-ethyl-N,1-dimethyl-5-methylidenecyclohexane-1-carboxamide;ethane;6-(trifluoromethyl)pyrazin-2-amine has a molecular weight of 518.62 g/mol, XLogP of 3.83, 4 rotatable bonds, 3 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-N,1-dimethyl-5-methylidenecyclohexane-1-carboxamide;ethane;6-(trifluoromethyl)pyrazin-2-amine is sourced from PubChem (CID 177015475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).