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

C24H32F3N7 — CID 87440775

IUPACN-(1-azatricyclo[3.3.1.13,7]decan-4-yl)-N-cyano-2-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanimidamide
SMILES[H]/N=C(/N(C#N)C1C2CC3CC1CN(C3)C2)C(C)(C)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C24H32F3N7/c1-23(2,22(29)34(15-28)21-17-9-16-10-18(21)14-31(12-16)13-17)33-7-5-32(6-8-33)20-4-3-19(11-30-20)24(25,26)27/h3-4,11,16-18,21,29H,5-10,12-14H2,1-2H3/b29-22+
InChIKeyCXHOREFYTXXBAG-QUPMIFSKSA-N
MW475.56 g/mol
LogP3.10
Rot. Bonds4

About 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

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 (PubChem CID 87440775) has the molecular formula C24H32F3N7 and a molecular weight of 475.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(1-azatricyclo[3.3.1.13,7]decan-4-yl)-N-cyano-2-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanimidamide
PubChem CID87440775
Molecular FormulaC24H32F3N7
Molecular Weight475.56 g/mol
Exact Mass475.27
IUPAC NameN-(1-azatricyclo[3.3.1.13,7]decan-4-yl)-N-cyano-2-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanimidamide
SMILES[H]/N=C(/N(C#N)C1C2CC3CC1CN(C3)C2)C(C)(C)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C24H32F3N7/c1-23(2,22(29)34(15-28)21-17-9-16-10-18(21)14-31(12-16)13-17)33-7-5-32(6-8-33)20-4-3-19(11-30-20)24(25,26)27/h3-4,11,16-18,21,29H,5-10,12-14H2,1-2H3/b29-22+
InChIKeyCXHOREFYTXXBAG-QUPMIFSKSA-N
XLogP3.10
TPSA73.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.56
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-cyano-N'-(5-deuterio-2-adamantyl)-2-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanimidamide
CID 87440876
4-[[1-(cyanoamino)-2-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propylidene]amino]-N-methyladamantane-1-carboxamide
CID 87441353
methyl (3S,5R)-4-[[2-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanoyl]amino]adamantane-1-carboxylate
CID 25242178
1-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 829355
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-(azepan-1-ylsulfonyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane
CID 24592288
1-(2,5-dimethylphenyl)sulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 9111459
cis-(1S,2R)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 51673380
4-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pentan-1-one
CID 78772282
N,N-diethyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
CID 78788187
4-[[1-(cyanoamino)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pentylidene]amino]adamantane-1-carboxamide
CID 87441145
N'-(2-adamantyl)-N-cyano-2-cyclopropyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanimidamide
CID 141358087

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]/N=C(/N(C#N)C1C2CC3CC1CN(C3)C2)C(C)(C)N1CCN(c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of 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?
The InChIKey is CXHOREFYTXXBAG-QUPMIFSKSA-N. The full InChI is InChI=1S/C24H32F3N7/c1-23(2,22(29)34(15-28)21-17-9-16-10-18(21)14-31(12-16)13-17)33-7-5-32(6-8-33)20-4-3-19(11-30-20)24(25,26)27/h3-4,11,16-18,21,29H,5-10,12-14H2,1-2H3/b29-22+.
What are the key properties of 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?
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 has a molecular weight of 475.56 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 87440775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).