2-chloro-6-(4-methylpiperazin-1-yl)-N-[4-(trifluoromethoxy)phenyl]pyridin-4-amine

C17H18ClF3N4O — CID 11710780

IUPAC2-chloro-6-(4-methylpiperazin-1-yl)-N-[4-(trifluoromethoxy)phenyl]pyridin-4-amine
SMILESCN1CCN(c2cc(Nc3ccc(OC(F)(F)F)cc3)cc(Cl)n2)CC1
InChIInChI=1S/C17H18ClF3N4O/c1-24-6-8-25(9-7-24)16-11-13(10-15(18)23-16)22-12-2-4-14(5-3-12)26-17(19,20)21/h2-5,10-11H,6-9H2,1H3,(H,22,23)
InChIKeyQEZFEYNYAHSLKW-UHFFFAOYSA-N
MW386.81 g/mol
LogP4.13
Rot. Bonds4

About 2-chloro-6-(4-methylpiperazin-1-yl)-N-[4-(trifluoromethoxy)phenyl]pyridin-4-amine

2-chloro-6-(4-methylpiperazin-1-yl)-N-[4-(trifluoromethoxy)phenyl]pyridin-4-amine (PubChem CID 11710780) has the molecular formula C17H18ClF3N4O and a molecular weight of 386.81 g/mol. Its IUPAC name is 2-chloro-6-(4-methylpiperazin-1-yl)-N-[4-(trifluoromethoxy)phenyl]pyridin-4-amine.

Molecular Properties

Compound Name2-chloro-6-(4-methylpiperazin-1-yl)-N-[4-(trifluoromethoxy)phenyl]pyridin-4-amine
PubChem CID11710780
Molecular FormulaC17H18ClF3N4O
Molecular Weight386.81 g/mol
Exact Mass386.11
IUPAC Name2-chloro-6-(4-methylpiperazin-1-yl)-N-[4-(trifluoromethoxy)phenyl]pyridin-4-amine
SMILESCN1CCN(c2cc(Nc3ccc(OC(F)(F)F)cc3)cc(Cl)n2)CC1
InChIInChI=1S/C17H18ClF3N4O/c1-24-6-8-25(9-7-24)16-11-13(10-15(18)23-16)22-12-2-4-14(5-3-12)26-17(19,20)21/h2-5,10-11H,6-9H2,1H3,(H,22,23)
InChIKeyQEZFEYNYAHSLKW-UHFFFAOYSA-N
XLogP4.13
TPSA40.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.81
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(4-methylpiperazin-1-yl)-N-[4-(trifluoromethoxy)phenyl]pyridin-4-amine?
The IUPAC name of 2-chloro-6-(4-methylpiperazin-1-yl)-N-[4-(trifluoromethoxy)phenyl]pyridin-4-amine (CID 11710780) is 2-chloro-6-(4-methylpiperazin-1-yl)-N-[4-(trifluoromethoxy)phenyl]pyridin-4-amine.
What is the SMILES notation for 2-chloro-6-(4-methylpiperazin-1-yl)-N-[4-(trifluoromethoxy)phenyl]pyridin-4-amine?
The canonical SMILES for 2-chloro-6-(4-methylpiperazin-1-yl)-N-[4-(trifluoromethoxy)phenyl]pyridin-4-amine is CN1CCN(c2cc(Nc3ccc(OC(F)(F)F)cc3)cc(Cl)n2)CC1.
What is the InChIKey of 2-chloro-6-(4-methylpiperazin-1-yl)-N-[4-(trifluoromethoxy)phenyl]pyridin-4-amine?
The InChIKey is QEZFEYNYAHSLKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClF3N4O/c1-24-6-8-25(9-7-24)16-11-13(10-15(18)23-16)22-12-2-4-14(5-3-12)26-17(19,20)21/h2-5,10-11H,6-9H2,1H3,(H,22,23).
What are the key properties of 2-chloro-6-(4-methylpiperazin-1-yl)-N-[4-(trifluoromethoxy)phenyl]pyridin-4-amine?
2-chloro-6-(4-methylpiperazin-1-yl)-N-[4-(trifluoromethoxy)phenyl]pyridin-4-amine has a molecular weight of 386.81 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(4-methylpiperazin-1-yl)-N-[4-(trifluoromethoxy)phenyl]pyridin-4-amine is sourced from PubChem (CID 11710780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).