1-[4-[4-(4-methylphenyl)piperazin-1-yl]-2-pyridinyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidin-4-amine

C29H34F3N5 — CID 122527262

IUPAC1-[4-[4-(4-methylphenyl)piperazin-1-yl]-2-pyridinyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidin-4-amine
SMILESCc1ccc(N2CCN(c3ccnc(N4CCC(Nc5ccc(C)c(C(F)(F)F)c5)CC4)c3)CC2)cc1
InChIInChI=1S/C29H34F3N5/c1-21-3-7-25(8-4-21)35-15-17-36(18-16-35)26-9-12-33-28(20-26)37-13-10-23(11-14-37)34-24-6-5-22(2)27(19-24)29(30,31)32/h3-9,12,19-20,23,34H,10-11,13-18H2,1-2H3
InChIKeyLKZNIYNGGGOYLN-UHFFFAOYSA-N
MW509.62 g/mol
LogP6.12
Rot. Bonds5

About 1-[4-[4-(4-methylphenyl)piperazin-1-yl]-2-pyridinyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidin-4-amine

1-[4-[4-(4-methylphenyl)piperazin-1-yl]-2-pyridinyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidin-4-amine (PubChem CID 122527262) has the molecular formula C29H34F3N5 and a molecular weight of 509.62 g/mol. Its IUPAC name is 1-[4-[4-(4-methylphenyl)piperazin-1-yl]-2-pyridinyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidin-4-amine.

Molecular Properties

Compound Name1-[4-[4-(4-methylphenyl)piperazin-1-yl]-2-pyridinyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidin-4-amine
PubChem CID122527262
Molecular FormulaC29H34F3N5
Molecular Weight509.62 g/mol
Exact Mass509.28
IUPAC Name1-[4-[4-(4-methylphenyl)piperazin-1-yl]-2-pyridinyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidin-4-amine
SMILESCc1ccc(N2CCN(c3ccnc(N4CCC(Nc5ccc(C)c(C(F)(F)F)c5)CC4)c3)CC2)cc1
InChIInChI=1S/C29H34F3N5/c1-21-3-7-25(8-4-21)35-15-17-36(18-16-35)26-9-12-33-28(20-26)37-13-10-23(11-14-37)34-24-6-5-22(2)27(19-24)29(30,31)32/h3-9,12,19-20,23,34H,10-11,13-18H2,1-2H3
InChIKeyLKZNIYNGGGOYLN-UHFFFAOYSA-N
XLogP6.12
TPSA34.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.62
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4-methylphenyl)piperazin-1-yl]-2-pyridinyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidin-4-amine?
The IUPAC name of 1-[4-[4-(4-methylphenyl)piperazin-1-yl]-2-pyridinyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidin-4-amine (CID 122527262) is 1-[4-[4-(4-methylphenyl)piperazin-1-yl]-2-pyridinyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidin-4-amine.
What is the SMILES notation for 1-[4-[4-(4-methylphenyl)piperazin-1-yl]-2-pyridinyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidin-4-amine?
The canonical SMILES for 1-[4-[4-(4-methylphenyl)piperazin-1-yl]-2-pyridinyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidin-4-amine is Cc1ccc(N2CCN(c3ccnc(N4CCC(Nc5ccc(C)c(C(F)(F)F)c5)CC4)c3)CC2)cc1.
What is the InChIKey of 1-[4-[4-(4-methylphenyl)piperazin-1-yl]-2-pyridinyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidin-4-amine?
The InChIKey is LKZNIYNGGGOYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3N5/c1-21-3-7-25(8-4-21)35-15-17-36(18-16-35)26-9-12-33-28(20-26)37-13-10-23(11-14-37)34-24-6-5-22(2)27(19-24)29(30,31)32/h3-9,12,19-20,23,34H,10-11,13-18H2,1-2H3.
What are the key properties of 1-[4-[4-(4-methylphenyl)piperazin-1-yl]-2-pyridinyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidin-4-amine?
1-[4-[4-(4-methylphenyl)piperazin-1-yl]-2-pyridinyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidin-4-amine has a molecular weight of 509.62 g/mol, XLogP of 6.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(4-methylphenyl)piperazin-1-yl]-2-pyridinyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidin-4-amine is sourced from PubChem (CID 122527262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).