N'-(2-adamantyl)-N-cyano-2-cyclopropyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanimidamide

C26H33F3N6 — CID 141358087

IUPACN'-(2-adamantyl)-N-cyano-2-cyclopropyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanimidamide
SMILESN#CN/C(=N\C1C2CC3CC(C2)CC1C3)C(C1CC1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C26H33F3N6/c27-26(28,29)21-3-4-22(31-14-21)34-5-7-35(8-6-34)24(18-1-2-18)25(32-15-30)33-23-19-10-16-9-17(12-19)13-20(23)11-16/h3-4,14,16-20,23-24H,1-2,5-13H2,(H,32,33)
InChIKeyWRKWYOSTRBNDDY-UHFFFAOYSA-N
MW486.59 g/mol
LogP4.29
Rot. Bonds5

About N'-(2-adamantyl)-N-cyano-2-cyclopropyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanimidamide

N'-(2-adamantyl)-N-cyano-2-cyclopropyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanimidamide (PubChem CID 141358087) has the molecular formula C26H33F3N6 and a molecular weight of 486.59 g/mol. Its IUPAC name is N'-(2-adamantyl)-N-cyano-2-cyclopropyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanimidamide.

Molecular Properties

Compound NameN'-(2-adamantyl)-N-cyano-2-cyclopropyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanimidamide
PubChem CID141358087
Molecular FormulaC26H33F3N6
Molecular Weight486.59 g/mol
Exact Mass486.27
IUPAC NameN'-(2-adamantyl)-N-cyano-2-cyclopropyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanimidamide
SMILESN#CN/C(=N\C1C2CC3CC(C2)CC1C3)C(C1CC1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C26H33F3N6/c27-26(28,29)21-3-4-22(31-14-21)34-5-7-35(8-6-34)24(18-1-2-18)25(32-15-30)33-23-19-10-16-9-17(12-19)13-20(23)11-16/h3-4,14,16-20,23-24H,1-2,5-13H2,(H,32,33)
InChIKeyWRKWYOSTRBNDDY-UHFFFAOYSA-N
XLogP4.29
TPSA67.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.59
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[1-(cyanoamino)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propylidene]amino]-1-adamantyl]acetamide
CID 87441422
N-cyano-N'-(5-deuterio-2-adamantyl)-2-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanimidamide
CID 87440876
4-[[1-(cyanoamino)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pentylidene]amino]adamantane-1-carboxamide
CID 87441145
4-[[1-(cyanoamino)-2-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propylidene]amino]-N-methyladamantane-1-carboxamide
CID 87441353
[4-[[1-(cyanoamino)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethylidene]amino]-1-adamantyl] carbamate
CID 87441410
[4-[[1-(cyanoamino)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethylidene]amino]-1-adamantyl] acetate
CID 87440882
2-[4-[[1-amino-3-cyano-2-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propylidene]amino]-1-adamantyl]acetic acid
CID 90847342
1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrrolidin-3-ol
CID 91491460
[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]azanium
CID 28873857
N-(5-amino-2-adamantyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide
CID 66628502
1-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 829355
phenyl 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
CID 2822230

Frequently Asked Questions

What is the IUPAC name of N'-(2-adamantyl)-N-cyano-2-cyclopropyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanimidamide?
The IUPAC name of N'-(2-adamantyl)-N-cyano-2-cyclopropyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanimidamide (CID 141358087) is N'-(2-adamantyl)-N-cyano-2-cyclopropyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanimidamide.
What is the SMILES notation for N'-(2-adamantyl)-N-cyano-2-cyclopropyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanimidamide?
The canonical SMILES for N'-(2-adamantyl)-N-cyano-2-cyclopropyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanimidamide is N#CN/C(=N\C1C2CC3CC(C2)CC1C3)C(C1CC1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of N'-(2-adamantyl)-N-cyano-2-cyclopropyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanimidamide?
The InChIKey is WRKWYOSTRBNDDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F3N6/c27-26(28,29)21-3-4-22(31-14-21)34-5-7-35(8-6-34)24(18-1-2-18)25(32-15-30)33-23-19-10-16-9-17(12-19)13-20(23)11-16/h3-4,14,16-20,23-24H,1-2,5-13H2,(H,32,33).
What are the key properties of N'-(2-adamantyl)-N-cyano-2-cyclopropyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanimidamide?
N'-(2-adamantyl)-N-cyano-2-cyclopropyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanimidamide has a molecular weight of 486.59 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-adamantyl)-N-cyano-2-cyclopropyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanimidamide is sourced from PubChem (CID 141358087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).