N-[[2-[(2-chloro-6-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]adamantan-1-amine

C26H28ClFN4 — CID 124782814

IUPACN-[[2-[(2-chloro-6-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]adamantan-1-amine
SMILESFc1cccc(Cl)c1Cn1nc(CNC23CC4CC(CC(C4)C2)C3)c(-c2ccccc2)n1
InChIInChI=1S/C26H28ClFN4/c27-22-7-4-8-23(28)21(22)16-32-30-24(25(31-32)20-5-2-1-3-6-20)15-29-26-12-17-9-18(13-26)11-19(10-17)14-26/h1-8,17-19,29H,9-16H2
InChIKeyJVEKYQPTTSTBDL-UHFFFAOYSA-N
MW450.99 g/mol
LogP5.84
Rot. Bonds6

About N-[[2-[(2-chloro-6-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]adamantan-1-amine

N-[[2-[(2-chloro-6-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]adamantan-1-amine (PubChem CID 124782814) has the molecular formula C26H28ClFN4 and a molecular weight of 450.99 g/mol. Its IUPAC name is N-[[2-[(2-chloro-6-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]adamantan-1-amine.

Molecular Properties

Compound NameN-[[2-[(2-chloro-6-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]adamantan-1-amine
PubChem CID124782814
Molecular FormulaC26H28ClFN4
Molecular Weight450.99 g/mol
Exact Mass450.20
IUPAC NameN-[[2-[(2-chloro-6-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]adamantan-1-amine
SMILESFc1cccc(Cl)c1Cn1nc(CNC23CC4CC(CC(C4)C2)C3)c(-c2ccccc2)n1
InChIInChI=1S/C26H28ClFN4/c27-22-7-4-8-23(28)21(22)16-32-30-24(25(31-32)20-5-2-1-3-6-20)15-29-26-12-17-9-18(13-26)11-19(10-17)14-26/h1-8,17-19,29H,9-16H2
InChIKeyJVEKYQPTTSTBDL-UHFFFAOYSA-N
XLogP5.84
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.99
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[2-[(2-chloro-6-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]butan-1-amine
CID 124825154
N-[(2,6-dichlorophenyl)methyl]adamantan-1-amine
CID 4721689
(3S,5R)-N-[[2-[(2-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-3,5-dimethyladamantan-1-amine
CID 124911532
N-[[2-[(2,6-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(2-fluorophenyl)ethanamine
CID 124783157
N-[[2-[(2-chloro-6-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(cyclohexen-1-yl)ethanamine
CID 124781848
N-[[2-[(2,6-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]propan-2-amine
CID 124810179
N-[[2-[(2,6-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine
CID 124825962
(1R)-1-(1-adamantyl)-N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine
CID 124825537
(1R)-1-(1-adamantyl)-N-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine
CID 124823977
(1R)-1-(1-adamantyl)-N-[[2-[(4-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine
CID 124817456
(2R)-2-[[2-[(2,6-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]butan-1-ol
CID 124822746
2-[[2-[(2,6-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]-2-methylpropan-1-ol
CID 124822569

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(2-chloro-6-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]adamantan-1-amine?
The IUPAC name of N-[[2-[(2-chloro-6-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]adamantan-1-amine (CID 124782814) is N-[[2-[(2-chloro-6-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]adamantan-1-amine.
What is the SMILES notation for N-[[2-[(2-chloro-6-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]adamantan-1-amine?
The canonical SMILES for N-[[2-[(2-chloro-6-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]adamantan-1-amine is Fc1cccc(Cl)c1Cn1nc(CNC23CC4CC(CC(C4)C2)C3)c(-c2ccccc2)n1.
What is the InChIKey of N-[[2-[(2-chloro-6-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]adamantan-1-amine?
The InChIKey is JVEKYQPTTSTBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClFN4/c27-22-7-4-8-23(28)21(22)16-32-30-24(25(31-32)20-5-2-1-3-6-20)15-29-26-12-17-9-18(13-26)11-19(10-17)14-26/h1-8,17-19,29H,9-16H2.
What are the key properties of N-[[2-[(2-chloro-6-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]adamantan-1-amine?
N-[[2-[(2-chloro-6-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]adamantan-1-amine has a molecular weight of 450.99 g/mol, XLogP of 5.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(2-chloro-6-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]adamantan-1-amine is sourced from PubChem (CID 124782814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).