4-phenyl-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-2-amine

C26H29F3N4 — CID 11584530

IUPAC4-phenyl-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-2-amine
SMILESFC(F)(F)c1cccc(N2CCN(CCCCNc3cc(-c4ccccc4)ccn3)CC2)c1
InChIInChI=1S/C26H29F3N4/c27-26(28,29)23-9-6-10-24(20-23)33-17-15-32(16-18-33)14-5-4-12-30-25-19-22(11-13-31-25)21-7-2-1-3-8-21/h1-3,6-11,13,19-20H,4-5,12,14-18H2,(H,30,31)
InChIKeyOLHTYSHHUSHAPW-UHFFFAOYSA-N
MW454.54 g/mol
LogP5.78
Rot. Bonds8

About 4-phenyl-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-2-amine

4-phenyl-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-2-amine (PubChem CID 11584530) has the molecular formula C26H29F3N4 and a molecular weight of 454.54 g/mol. Its IUPAC name is 4-phenyl-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-2-amine.

Molecular Properties

Compound Name4-phenyl-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-2-amine
PubChem CID11584530
Molecular FormulaC26H29F3N4
Molecular Weight454.54 g/mol
Exact Mass454.23
IUPAC Name4-phenyl-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-2-amine
SMILESFC(F)(F)c1cccc(N2CCN(CCCCNc3cc(-c4ccccc4)ccn3)CC2)c1
InChIInChI=1S/C26H29F3N4/c27-26(28,29)23-9-6-10-24(20-23)33-17-15-32(16-18-33)14-5-4-12-30-25-19-22(11-13-31-25)21-7-2-1-3-8-21/h1-3,6-11,13,19-20H,4-5,12,14-18H2,(H,30,31)
InChIKeyOLHTYSHHUSHAPW-UHFFFAOYSA-N
XLogP5.78
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.54
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-2-amine?
The IUPAC name of 4-phenyl-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-2-amine (CID 11584530) is 4-phenyl-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-2-amine.
What is the SMILES notation for 4-phenyl-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-2-amine?
The canonical SMILES for 4-phenyl-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-2-amine is FC(F)(F)c1cccc(N2CCN(CCCCNc3cc(-c4ccccc4)ccn3)CC2)c1.
What is the InChIKey of 4-phenyl-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-2-amine?
The InChIKey is OLHTYSHHUSHAPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N4/c27-26(28,29)23-9-6-10-24(20-23)33-17-15-32(16-18-33)14-5-4-12-30-25-19-22(11-13-31-25)21-7-2-1-3-8-21/h1-3,6-11,13,19-20H,4-5,12,14-18H2,(H,30,31).
What are the key properties of 4-phenyl-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-2-amine?
4-phenyl-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-2-amine has a molecular weight of 454.54 g/mol, XLogP of 5.78, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-2-amine is sourced from PubChem (CID 11584530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).