N-cyano-N'-(5-deuterio-2-adamantyl)-2-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanimidamide

C25H33F3N6 — CID 87440876

IUPACN-cyano-N'-(5-deuterio-2-adamantyl)-2-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanimidamide
SMILES[2H]C12CC3CC(C1)C(/N=C(\NC#N)C(C)(C)N1CCN(c4ccc(C(F)(F)F)cn4)CC1)C(C3)C2
InChIInChI=1S/C25H33F3N6/c1-24(2,23(31-15-29)32-22-18-10-16-9-17(12-18)13-19(22)11-16)34-7-5-33(6-8-34)21-4-3-20(14-30-21)25(26,27)28/h3-4,14,16-19,22H,5-13H2,1-2H3,(H,31,32)/i16D
InChIKeyPCJJHLFVFIBMAY-QNLPYAOMSA-N
MW475.58 g/mol
LogP4.29
Rot. Bonds4

About N-cyano-N'-(5-deuterio-2-adamantyl)-2-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanimidamide

N-cyano-N'-(5-deuterio-2-adamantyl)-2-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanimidamide (PubChem CID 87440876) has the molecular formula C25H33F3N6 and a molecular weight of 475.58 g/mol. Its IUPAC name is N-cyano-N'-(5-deuterio-2-adamantyl)-2-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanimidamide.

Molecular Properties

Compound NameN-cyano-N'-(5-deuterio-2-adamantyl)-2-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanimidamide
PubChem CID87440876
Molecular FormulaC25H33F3N6
Molecular Weight475.58 g/mol
Exact Mass475.28
IUPAC NameN-cyano-N'-(5-deuterio-2-adamantyl)-2-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanimidamide
SMILES[2H]C12CC3CC(C1)C(/N=C(\NC#N)C(C)(C)N1CCN(c4ccc(C(F)(F)F)cn4)CC1)C(C3)C2
InChIInChI=1S/C25H33F3N6/c1-24(2,23(31-15-29)32-22-18-10-16-9-17(12-18)13-19(22)11-16)34-7-5-33(6-8-34)21-4-3-20(14-30-21)25(26,27)28/h3-4,14,16-19,22H,5-13H2,1-2H3,(H,31,32)/i16D
InChIKeyPCJJHLFVFIBMAY-QNLPYAOMSA-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 ≤ 500475.58
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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Related Compounds

4-[[1-(cyanoamino)-2-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propylidene]amino]-N-methyladamantane-1-carboxamide
CID 87441353
N'-(2-adamantyl)-N-cyano-2-cyclopropyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanimidamide
CID 141358087
4-[[1-(cyanoamino)-2-methyl-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propylidene]amino]adamantane-1-carboxylic acid
CID 87440856
[4-[[1-(cyanoamino)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethylidene]amino]-1-adamantyl] acetate
CID 87440882
N-[4-[[1-(cyanoamino)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propylidene]amino]-1-adamantyl]acetamide
CID 87441422
[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]pentylidene]amino]adamantane-1-carboxamide
CID 87441145
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
N-(1-azatricyclo[3.3.1.13,7]decan-4-yl)-N-cyano-2-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanimidamide
CID 87440775
methyl (3S,5R)-4-[[2-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanoyl]amino]adamantane-1-carboxylate
CID 25242178
4-[[1-(cyanoamino)-2-methyl-2-[4-(4-nitrophenyl)piperazin-1-yl]propylidene]amino]adamantane-1-carboxylic acid
CID 87441482
1-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 829355

Frequently Asked Questions

What is the IUPAC name of N-cyano-N'-(5-deuterio-2-adamantyl)-2-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanimidamide?
The IUPAC name of N-cyano-N'-(5-deuterio-2-adamantyl)-2-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanimidamide (CID 87440876) is N-cyano-N'-(5-deuterio-2-adamantyl)-2-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanimidamide.
What is the SMILES notation for N-cyano-N'-(5-deuterio-2-adamantyl)-2-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanimidamide?
The canonical SMILES for N-cyano-N'-(5-deuterio-2-adamantyl)-2-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanimidamide is [2H]C12CC3CC(C1)C(/N=C(\NC#N)C(C)(C)N1CCN(c4ccc(C(F)(F)F)cn4)CC1)C(C3)C2.
What is the InChIKey of N-cyano-N'-(5-deuterio-2-adamantyl)-2-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanimidamide?
The InChIKey is PCJJHLFVFIBMAY-QNLPYAOMSA-N. The full InChI is InChI=1S/C25H33F3N6/c1-24(2,23(31-15-29)32-22-18-10-16-9-17(12-18)13-19(22)11-16)34-7-5-33(6-8-34)21-4-3-20(14-30-21)25(26,27)28/h3-4,14,16-19,22H,5-13H2,1-2H3,(H,31,32)/i16D.
What are the key properties of N-cyano-N'-(5-deuterio-2-adamantyl)-2-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanimidamide?
N-cyano-N'-(5-deuterio-2-adamantyl)-2-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanimidamide has a molecular weight of 475.58 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-cyano-N'-(5-deuterio-2-adamantyl)-2-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanimidamide is sourced from PubChem (CID 87440876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).