N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-piperidin-4-ylmethanamine

C22H25ClFN5 — CID 125114746

IUPACN-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-piperidin-4-ylmethanamine
SMILESFc1ccc(Cn2nc(CNCC3CCNCC3)c(-c3ccccc3)n2)c(Cl)c1
InChIInChI=1S/C22H25ClFN5/c23-20-12-19(24)7-6-18(20)15-29-27-21(14-26-13-16-8-10-25-11-9-16)22(28-29)17-4-2-1-3-5-17/h1-7,12,16,25-26H,8-11,13-15H2
InChIKeyVPJJNDKZRIHCQS-UHFFFAOYSA-N
MW413.93 g/mol
LogP3.88
Rot. Bonds7

About N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-piperidin-4-ylmethanamine

N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-piperidin-4-ylmethanamine (PubChem CID 125114746) has the molecular formula C22H25ClFN5 and a molecular weight of 413.93 g/mol. Its IUPAC name is N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-piperidin-4-ylmethanamine.

Molecular Properties

Compound NameN-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-piperidin-4-ylmethanamine
PubChem CID125114746
Molecular FormulaC22H25ClFN5
Molecular Weight413.93 g/mol
Exact Mass413.18
IUPAC NameN-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-piperidin-4-ylmethanamine
SMILESFc1ccc(Cn2nc(CNCC3CCNCC3)c(-c3ccccc3)n2)c(Cl)c1
InChIInChI=1S/C22H25ClFN5/c23-20-12-19(24)7-6-18(20)15-29-27-21(14-26-13-16-8-10-25-11-9-16)22(28-29)17-4-2-1-3-5-17/h1-7,12,16,25-26H,8-11,13-15H2
InChIKeyVPJJNDKZRIHCQS-UHFFFAOYSA-N
XLogP3.88
TPSA54.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.93
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-piperidin-4-ylmethanamine with MolForge

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Related Compounds

N-[[2-[(2-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-piperidin-4-ylmethanamine
CID 125114551
N-[(2-benzyl-5-phenyltriazol-4-yl)methyl]-1-piperidin-4-ylmethanamine
CID 125114358
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]-3-methylbutan-1-amine
CID 124825930
N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(2-fluorophenyl)ethanamine
CID 124783299
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-[(2,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine
CID 124826066
(1R)-1-(1-adamantyl)-N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine
CID 124825537
2-(2,4-dichlorophenyl)-N-[[2-[(2,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine
CID 124895412
N-[[2-[(2,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-methoxyethanamine
CID 124790090
N-[(2,4-difluorophenyl)methyl]-1-piperidin-4-ylmethanamine
CID 79707069

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-piperidin-4-ylmethanamine?
The IUPAC name of N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-piperidin-4-ylmethanamine (CID 125114746) is N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-piperidin-4-ylmethanamine.
What is the SMILES notation for N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-piperidin-4-ylmethanamine?
The canonical SMILES for N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-piperidin-4-ylmethanamine is Fc1ccc(Cn2nc(CNCC3CCNCC3)c(-c3ccccc3)n2)c(Cl)c1.
What is the InChIKey of N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-piperidin-4-ylmethanamine?
The InChIKey is VPJJNDKZRIHCQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFN5/c23-20-12-19(24)7-6-18(20)15-29-27-21(14-26-13-16-8-10-25-11-9-16)22(28-29)17-4-2-1-3-5-17/h1-7,12,16,25-26H,8-11,13-15H2.
What are the key properties of N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-piperidin-4-ylmethanamine?
N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-piperidin-4-ylmethanamine has a molecular weight of 413.93 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-piperidin-4-ylmethanamine is sourced from PubChem (CID 125114746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).