1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-amine

C23H26ClF3N6 — CID 118165484

IUPAC1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-amine
SMILESNc1nc(N2CCC(N(CCc3ccc(Cl)cc3)Cc3cccc(C(F)(F)F)c3)CC2)n[nH]1
InChIInChI=1S/C23H26ClF3N6/c24-19-6-4-16(5-7-19)8-11-33(15-17-2-1-3-18(14-17)23(25,26)27)20-9-12-32(13-10-20)22-29-21(28)30-31-22/h1-7,14,20H,8-13,15H2,(H3,28,29,30,31)
InChIKeyNKKQQRHJMOHDII-UHFFFAOYSA-N
MW478.95 g/mol
LogP4.77
Rot. Bonds7

About 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-amine

1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-amine (PubChem CID 118165484) has the molecular formula C23H26ClF3N6 and a molecular weight of 478.95 g/mol. Its IUPAC name is 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-amine.

Molecular Properties

Compound Name1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-amine
PubChem CID118165484
Molecular FormulaC23H26ClF3N6
Molecular Weight478.95 g/mol
Exact Mass478.19
IUPAC Name1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-amine
SMILESNc1nc(N2CCC(N(CCc3ccc(Cl)cc3)Cc3cccc(C(F)(F)F)c3)CC2)n[nH]1
InChIInChI=1S/C23H26ClF3N6/c24-19-6-4-16(5-7-19)8-11-33(15-17-2-1-3-18(14-17)23(25,26)27)20-9-12-32(13-10-20)22-29-21(28)30-31-22/h1-7,14,20H,8-13,15H2,(H3,28,29,30,31)
InChIKeyNKKQQRHJMOHDII-UHFFFAOYSA-N
XLogP4.77
TPSA74.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.95
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-amine?
The IUPAC name of 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-amine (CID 118165484) is 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-amine.
What is the SMILES notation for 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-amine?
The canonical SMILES for 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-amine is Nc1nc(N2CCC(N(CCc3ccc(Cl)cc3)Cc3cccc(C(F)(F)F)c3)CC2)n[nH]1.
What is the InChIKey of 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-amine?
The InChIKey is NKKQQRHJMOHDII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClF3N6/c24-19-6-4-16(5-7-19)8-11-33(15-17-2-1-3-18(14-17)23(25,26)27)20-9-12-32(13-10-20)22-29-21(28)30-31-22/h1-7,14,20H,8-13,15H2,(H3,28,29,30,31).
What are the key properties of 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-amine?
1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-amine has a molecular weight of 478.95 g/mol, XLogP of 4.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-amine is sourced from PubChem (CID 118165484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).