1-[6-[2-(cyclohexylmethyl)-4-pyridinyl]-5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]piperazine

C28H31F3N4 — CID 58229702

IUPAC1-[6-[2-(cyclohexylmethyl)-4-pyridinyl]-5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]piperazine
SMILESFC(F)(F)c1ccc(-c2ccc(N3CCNCC3)nc2-c2ccnc(CC3CCCCC3)c2)cc1
InChIInChI=1S/C28H31F3N4/c29-28(30,31)23-8-6-21(7-9-23)25-10-11-26(35-16-14-32-15-17-35)34-27(25)22-12-13-33-24(19-22)18-20-4-2-1-3-5-20/h6-13,19-20,32H,1-5,14-18H2
InChIKeyXLVDKRUUWIZFEE-UHFFFAOYSA-N
MW480.58 g/mol
LogP6.36
Rot. Bonds5

About 1-[6-[2-(cyclohexylmethyl)-4-pyridinyl]-5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]piperazine

1-[6-[2-(cyclohexylmethyl)-4-pyridinyl]-5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]piperazine (PubChem CID 58229702) has the molecular formula C28H31F3N4 and a molecular weight of 480.58 g/mol. Its IUPAC name is 1-[6-[2-(cyclohexylmethyl)-4-pyridinyl]-5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]piperazine.

Molecular Properties

Compound Name1-[6-[2-(cyclohexylmethyl)-4-pyridinyl]-5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]piperazine
PubChem CID58229702
Molecular FormulaC28H31F3N4
Molecular Weight480.58 g/mol
Exact Mass480.25
IUPAC Name1-[6-[2-(cyclohexylmethyl)-4-pyridinyl]-5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]piperazine
SMILESFC(F)(F)c1ccc(-c2ccc(N3CCNCC3)nc2-c2ccnc(CC3CCCCC3)c2)cc1
InChIInChI=1S/C28H31F3N4/c29-28(30,31)23-8-6-21(7-9-23)25-10-11-26(35-16-14-32-15-17-35)34-27(25)22-12-13-33-24(19-22)18-20-4-2-1-3-5-20/h6-13,19-20,32H,1-5,14-18H2
InChIKeyXLVDKRUUWIZFEE-UHFFFAOYSA-N
XLogP6.36
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.58
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[6-[2-(cyclohexylmethyl)-4-pyridinyl]-5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]piperazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-(cyclohexylmethyl)-4-pyridinyl]-5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]piperazine?
The IUPAC name of 1-[6-[2-(cyclohexylmethyl)-4-pyridinyl]-5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]piperazine (CID 58229702) is 1-[6-[2-(cyclohexylmethyl)-4-pyridinyl]-5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]piperazine.
What is the SMILES notation for 1-[6-[2-(cyclohexylmethyl)-4-pyridinyl]-5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]piperazine?
The canonical SMILES for 1-[6-[2-(cyclohexylmethyl)-4-pyridinyl]-5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]piperazine is FC(F)(F)c1ccc(-c2ccc(N3CCNCC3)nc2-c2ccnc(CC3CCCCC3)c2)cc1.
What is the InChIKey of 1-[6-[2-(cyclohexylmethyl)-4-pyridinyl]-5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]piperazine?
The InChIKey is XLVDKRUUWIZFEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N4/c29-28(30,31)23-8-6-21(7-9-23)25-10-11-26(35-16-14-32-15-17-35)34-27(25)22-12-13-33-24(19-22)18-20-4-2-1-3-5-20/h6-13,19-20,32H,1-5,14-18H2.
What are the key properties of 1-[6-[2-(cyclohexylmethyl)-4-pyridinyl]-5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]piperazine?
1-[6-[2-(cyclohexylmethyl)-4-pyridinyl]-5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]piperazine has a molecular weight of 480.58 g/mol, XLogP of 6.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-(cyclohexylmethyl)-4-pyridinyl]-5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]piperazine is sourced from PubChem (CID 58229702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).