N'-(2-adamantyl)-N-cyano-2-methyl-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanimidamide

C25H33F3N6 — CID 141358085

IUPACN'-(2-adamantyl)-N-cyano-2-methyl-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanimidamide
SMILESCC(C)(/C(=N/C1C2CC3CC(C2)CC1C3)NC#N)N1CCN(c2ncccc2C(F)(F)F)CC1
InChIInChI=1S/C25H33F3N6/c1-24(2,23(31-15-29)32-21-18-11-16-10-17(13-18)14-19(21)12-16)34-8-6-33(7-9-34)22-20(25(26,27)28)4-3-5-30-22/h3-5,16-19,21H,6-14H2,1-2H3,(H,31,32)
InChIKeyBZVJFUKSBLREQN-UHFFFAOYSA-N
MW474.58 g/mol
LogP4.29
Rot. Bonds4

About N'-(2-adamantyl)-N-cyano-2-methyl-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanimidamide

N'-(2-adamantyl)-N-cyano-2-methyl-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanimidamide (PubChem CID 141358085) has the molecular formula C25H33F3N6 and a molecular weight of 474.58 g/mol. Its IUPAC name is N'-(2-adamantyl)-N-cyano-2-methyl-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanimidamide.

Molecular Properties

Compound NameN'-(2-adamantyl)-N-cyano-2-methyl-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanimidamide
PubChem CID141358085
Molecular FormulaC25H33F3N6
Molecular Weight474.58 g/mol
Exact Mass474.27
IUPAC NameN'-(2-adamantyl)-N-cyano-2-methyl-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanimidamide
SMILESCC(C)(/C(=N/C1C2CC3CC(C2)CC1C3)NC#N)N1CCN(c2ncccc2C(F)(F)F)CC1
InChIInChI=1S/C25H33F3N6/c1-24(2,23(31-15-29)32-21-18-11-16-10-17(13-18)14-19(21)12-16)34-8-6-33(7-9-34)22-20(25(26,27)28)4-3-5-30-22/h3-5,16-19,21H,6-14H2,1-2H3,(H,31,32)
InChIKeyBZVJFUKSBLREQN-UHFFFAOYSA-N
XLogP4.29
TPSA67.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
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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Frequently Asked Questions

What is the IUPAC name of N'-(2-adamantyl)-N-cyano-2-methyl-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanimidamide?
The IUPAC name of N'-(2-adamantyl)-N-cyano-2-methyl-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanimidamide (CID 141358085) is N'-(2-adamantyl)-N-cyano-2-methyl-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanimidamide.
What is the SMILES notation for N'-(2-adamantyl)-N-cyano-2-methyl-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanimidamide?
The canonical SMILES for N'-(2-adamantyl)-N-cyano-2-methyl-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanimidamide is CC(C)(/C(=N/C1C2CC3CC(C2)CC1C3)NC#N)N1CCN(c2ncccc2C(F)(F)F)CC1.
What is the InChIKey of N'-(2-adamantyl)-N-cyano-2-methyl-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanimidamide?
The InChIKey is BZVJFUKSBLREQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F3N6/c1-24(2,23(31-15-29)32-21-18-11-16-10-17(13-18)14-19(21)12-16)34-8-6-33(7-9-34)22-20(25(26,27)28)4-3-5-30-22/h3-5,16-19,21H,6-14H2,1-2H3,(H,31,32).
What are the key properties of N'-(2-adamantyl)-N-cyano-2-methyl-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanimidamide?
N'-(2-adamantyl)-N-cyano-2-methyl-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanimidamide has a molecular weight of 474.58 g/mol, XLogP of 4.29, 4 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-methyl-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanimidamide is sourced from PubChem (CID 141358085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).