(1R)-1-(1-adamantyl)-N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine

C28H32ClFN4 — CID 124825537

IUPAC(1R)-1-(1-adamantyl)-N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine
SMILESC[C@@H](NCc1nn(Cc2ccc(F)cc2Cl)nc1-c1ccccc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H32ClFN4/c1-18(28-13-19-9-20(14-28)11-21(10-19)15-28)31-16-26-27(22-5-3-2-4-6-22)33-34(32-26)17-23-7-8-24(30)12-25(23)29/h2-8,12,18-21,31H,9-11,13-17H2,1H3/t18-,19?,20?,21?,28?/m1/s1
InChIKeyRTKITNMBAYHOBA-DKODJIDWSA-N
MW479.04 g/mol
LogP6.48
Rot. Bonds7

About (1R)-1-(1-adamantyl)-N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine

(1R)-1-(1-adamantyl)-N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine (PubChem CID 124825537) has the molecular formula C28H32ClFN4 and a molecular weight of 479.04 g/mol. Its IUPAC name is (1R)-1-(1-adamantyl)-N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine.

Molecular Properties

Compound Name(1R)-1-(1-adamantyl)-N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine
PubChem CID124825537
Molecular FormulaC28H32ClFN4
Molecular Weight479.04 g/mol
Exact Mass478.23
IUPAC Name(1R)-1-(1-adamantyl)-N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine
SMILESC[C@@H](NCc1nn(Cc2ccc(F)cc2Cl)nc1-c1ccccc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H32ClFN4/c1-18(28-13-19-9-20(14-28)11-21(10-19)15-28)31-16-26-27(22-5-3-2-4-6-22)33-34(32-26)17-23-7-8-24(30)12-25(23)29/h2-8,12,18-21,31H,9-11,13-17H2,1H3/t18-,19?,20?,21?,28?/m1/s1
InChIKeyRTKITNMBAYHOBA-DKODJIDWSA-N
XLogP6.48
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.04
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R)-1-(1-adamantyl)-N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine with MolForge

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Related Compounds

(1R)-1-(1-adamantyl)-N-[[2-[(4-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine
CID 124817456
N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-3-methylbutan-1-amine
CID 124825930
N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-piperidin-4-ylmethanamine
CID 125114746
N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(2-fluorophenyl)ethanamine
CID 124783299
(1S)-N-[[2-[(2,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-phenylethanamine
CID 124824295
N-[[2-[(2-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]propan-2-amine
CID 124805517
N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-3-ethoxypropan-1-amine
CID 124826738
N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-(4-methoxyphenyl)methanamine
CID 124796633
N',N'-dibutyl-N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]propane-1,3-diamine
CID 125114495
N-[[2-[(2-chloro-6-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]adamantan-1-amine
CID 124782814
(3S,5R)-N-[[2-[(2-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-3,5-dimethyladamantan-1-amine
CID 124911532
(1R)-N-[[2-[(2,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-phenylbutan-1-amine
CID 124823989

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(1-adamantyl)-N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine?
The IUPAC name of (1R)-1-(1-adamantyl)-N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine (CID 124825537) is (1R)-1-(1-adamantyl)-N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine.
What is the SMILES notation for (1R)-1-(1-adamantyl)-N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine?
The canonical SMILES for (1R)-1-(1-adamantyl)-N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine is C[C@@H](NCc1nn(Cc2ccc(F)cc2Cl)nc1-c1ccccc1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (1R)-1-(1-adamantyl)-N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine?
The InChIKey is RTKITNMBAYHOBA-DKODJIDWSA-N. The full InChI is InChI=1S/C28H32ClFN4/c1-18(28-13-19-9-20(14-28)11-21(10-19)15-28)31-16-26-27(22-5-3-2-4-6-22)33-34(32-26)17-23-7-8-24(30)12-25(23)29/h2-8,12,18-21,31H,9-11,13-17H2,1H3/t18-,19?,20?,21?,28?/m1/s1.
What are the key properties of (1R)-1-(1-adamantyl)-N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine?
(1R)-1-(1-adamantyl)-N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine has a molecular weight of 479.04 g/mol, XLogP of 6.48, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(1-adamantyl)-N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine is sourced from PubChem (CID 124825537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).