N-ethyl-N'-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide

C18H27F3N6 — CID 109444293

IUPACN-ethyl-N'-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
SMILESCCN/C(=N\CCNc1nccc(C(F)(F)F)n1)N1CC2CCCCC2C1
InChIInChI=1S/C18H27F3N6/c1-2-22-17(27-11-13-5-3-4-6-14(13)12-27)25-10-9-24-16-23-8-7-15(26-16)18(19,20)21/h7-8,13-14H,2-6,9-12H2,1H3,(H,22,25)(H,23,24,26)
InChIKeyYOKVTFFIZGLVAZ-UHFFFAOYSA-N
MW384.45 g/mol
LogP2.99
Rot. Bonds5

About N-ethyl-N'-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide

N-ethyl-N'-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide (PubChem CID 109444293) has the molecular formula C18H27F3N6 and a molecular weight of 384.45 g/mol. Its IUPAC name is N-ethyl-N'-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
PubChem CID109444293
Molecular FormulaC18H27F3N6
Molecular Weight384.45 g/mol
Exact Mass384.22
IUPAC NameN-ethyl-N'-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
SMILESCCN/C(=N\CCNc1nccc(C(F)(F)F)n1)N1CC2CCCCC2C1
InChIInChI=1S/C18H27F3N6/c1-2-22-17(27-11-13-5-3-4-6-14(13)12-27)25-10-9-24-16-23-8-7-15(26-16)18(19,20)21/h7-8,13-14H,2-6,9-12H2,1H3,(H,22,25)(H,23,24,26)
InChIKeyYOKVTFFIZGLVAZ-UHFFFAOYSA-N
XLogP2.99
TPSA65.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2R,3aS,6aS)-2-methyl-1-(4-(trifluoromethyl)pyrimidin-2-yl)-octahydropyrrolo[3,4-b]pyrrole
CID 44412388
(2S,3aS,6aS)-2-methyl-1-(4-(trifluoromethyl)pyrimidin-2-yl)-octahydropyrrolo[3,4-b]pyrrole
CID 44412389
1-[(3aR,4R,7aS)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-N,N-dimethylmethanamine
CID 95043512
6,6-dimethyl-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-3-azabicyclo[3.1.0]hexane-3-carboxamide
CID 71868183
(3R,4S)-4-propyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-amine
CID 72882415
1-[(3aR,4R,7aS)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid
CID 127022195
N-[[(3aS,4R,7aS)-2-(3,3,3-trifluoropropyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyrimidin-2-amine
CID 134689073
1-[(3aS,4R,7aS)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-N,N-dimethylmethanamine
CID 134689447
2-(3-Piperidin-4-ylpropyl)-4-(trifluoromethyl)pyrimidine
CID 18187469
N-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]propan-2-amine
CID 59586089
N-(2-bicyclo[2.2.1]heptanylmethyl)-4-(trifluoromethyl)pyrimidin-2-amine
CID 62734407
N-methyl-1-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanamine
CID 64585472

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide?
The IUPAC name of N-ethyl-N'-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide (CID 109444293) is N-ethyl-N'-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide?
The canonical SMILES for N-ethyl-N'-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide is CCN/C(=N\CCNc1nccc(C(F)(F)F)n1)N1CC2CCCCC2C1.
What is the InChIKey of N-ethyl-N'-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide?
The InChIKey is YOKVTFFIZGLVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F3N6/c1-2-22-17(27-11-13-5-3-4-6-14(13)12-27)25-10-9-24-16-23-8-7-15(26-16)18(19,20)21/h7-8,13-14H,2-6,9-12H2,1H3,(H,22,25)(H,23,24,26).
What are the key properties of N-ethyl-N'-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide?
N-ethyl-N'-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide has a molecular weight of 384.45 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide is sourced from PubChem (CID 109444293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).