3-[4-(4-methylpiperazin-1-yl)phenyl]-5-(3,4,5-trifluorophenyl)pyridin-2-amine

C22H21F3N4 — CID 44525555

IUPAC3-[4-(4-methylpiperazin-1-yl)phenyl]-5-(3,4,5-trifluorophenyl)pyridin-2-amine
SMILESCN1CCN(c2ccc(-c3cc(-c4cc(F)c(F)c(F)c4)cnc3N)cc2)CC1
InChIInChI=1S/C22H21F3N4/c1-28-6-8-29(9-7-28)17-4-2-14(3-5-17)18-10-16(13-27-22(18)26)15-11-19(23)21(25)20(24)12-15/h2-5,10-13H,6-9H2,1H3,(H2,26,27)
InChIKeyLTOPKNFUJYAJRC-UHFFFAOYSA-N
MW398.43 g/mol
LogP4.17
Rot. Bonds3

About 3-[4-(4-methylpiperazin-1-yl)phenyl]-5-(3,4,5-trifluorophenyl)pyridin-2-amine

3-[4-(4-methylpiperazin-1-yl)phenyl]-5-(3,4,5-trifluorophenyl)pyridin-2-amine (PubChem CID 44525555) has the molecular formula C22H21F3N4 and a molecular weight of 398.43 g/mol. Its IUPAC name is 3-[4-(4-methylpiperazin-1-yl)phenyl]-5-(3,4,5-trifluorophenyl)pyridin-2-amine.

Molecular Properties

Compound Name3-[4-(4-methylpiperazin-1-yl)phenyl]-5-(3,4,5-trifluorophenyl)pyridin-2-amine
PubChem CID44525555
Molecular FormulaC22H21F3N4
Molecular Weight398.43 g/mol
Exact Mass398.17
IUPAC Name3-[4-(4-methylpiperazin-1-yl)phenyl]-5-(3,4,5-trifluorophenyl)pyridin-2-amine
SMILESCN1CCN(c2ccc(-c3cc(-c4cc(F)c(F)c(F)c4)cnc3N)cc2)CC1
InChIInChI=1S/C22H21F3N4/c1-28-6-8-29(9-7-28)17-4-2-14(3-5-17)18-10-16(13-27-22(18)26)15-11-19(23)21(25)20(24)12-15/h2-5,10-13H,6-9H2,1H3,(H2,26,27)
InChIKeyLTOPKNFUJYAJRC-UHFFFAOYSA-N
XLogP4.17
TPSA45.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-methylpiperazin-1-yl)phenyl]-5-(3,4,5-trifluorophenyl)pyridin-2-amine?
The IUPAC name of 3-[4-(4-methylpiperazin-1-yl)phenyl]-5-(3,4,5-trifluorophenyl)pyridin-2-amine (CID 44525555) is 3-[4-(4-methylpiperazin-1-yl)phenyl]-5-(3,4,5-trifluorophenyl)pyridin-2-amine.
What is the SMILES notation for 3-[4-(4-methylpiperazin-1-yl)phenyl]-5-(3,4,5-trifluorophenyl)pyridin-2-amine?
The canonical SMILES for 3-[4-(4-methylpiperazin-1-yl)phenyl]-5-(3,4,5-trifluorophenyl)pyridin-2-amine is CN1CCN(c2ccc(-c3cc(-c4cc(F)c(F)c(F)c4)cnc3N)cc2)CC1.
What is the InChIKey of 3-[4-(4-methylpiperazin-1-yl)phenyl]-5-(3,4,5-trifluorophenyl)pyridin-2-amine?
The InChIKey is LTOPKNFUJYAJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4/c1-28-6-8-29(9-7-28)17-4-2-14(3-5-17)18-10-16(13-27-22(18)26)15-11-19(23)21(25)20(24)12-15/h2-5,10-13H,6-9H2,1H3,(H2,26,27).
What are the key properties of 3-[4-(4-methylpiperazin-1-yl)phenyl]-5-(3,4,5-trifluorophenyl)pyridin-2-amine?
3-[4-(4-methylpiperazin-1-yl)phenyl]-5-(3,4,5-trifluorophenyl)pyridin-2-amine has a molecular weight of 398.43 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-methylpiperazin-1-yl)phenyl]-5-(3,4,5-trifluorophenyl)pyridin-2-amine is sourced from PubChem (CID 44525555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).