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

C26H28ClF3N4 — CID 69246319

IUPAC4-(4-chlorophenyl)-2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-3-amine
SMILESNc1c(-c2ccc(Cl)cc2)ccnc1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C26H28ClF3N4/c27-21-9-7-19(8-10-21)23-11-12-32-24(25(23)31)6-1-2-13-33-14-16-34(17-15-33)22-5-3-4-20(18-22)26(28,29)30/h3-5,7-12,18H,1-2,6,13-17,31H2
InChIKeyAJMJMZMAJNOGKG-UHFFFAOYSA-N
MW488.99 g/mol
LogP6.15
Rot. Bonds7

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

4-(4-chlorophenyl)-2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-3-amine (PubChem CID 69246319) has the molecular formula C26H28ClF3N4 and a molecular weight of 488.99 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-3-amine.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-3-amine
PubChem CID69246319
Molecular FormulaC26H28ClF3N4
Molecular Weight488.99 g/mol
Exact Mass488.20
IUPAC Name4-(4-chlorophenyl)-2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-3-amine
SMILESNc1c(-c2ccc(Cl)cc2)ccnc1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C26H28ClF3N4/c27-21-9-7-19(8-10-21)23-11-12-32-24(25(23)31)6-1-2-13-33-14-16-34(17-15-33)22-5-3-4-20(18-22)26(28,29)30/h3-5,7-12,18H,1-2,6,13-17,31H2
InChIKeyAJMJMZMAJNOGKG-UHFFFAOYSA-N
XLogP6.15
TPSA45.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.99
LogP ≤ 56.15
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-(4-chlorophenyl)-2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-3-amine?
The IUPAC name of 4-(4-chlorophenyl)-2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-3-amine (CID 69246319) is 4-(4-chlorophenyl)-2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-3-amine.
What is the SMILES notation for 4-(4-chlorophenyl)-2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-3-amine?
The canonical SMILES for 4-(4-chlorophenyl)-2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-3-amine is Nc1c(-c2ccc(Cl)cc2)ccnc1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 4-(4-chlorophenyl)-2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-3-amine?
The InChIKey is AJMJMZMAJNOGKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClF3N4/c27-21-9-7-19(8-10-21)23-11-12-32-24(25(23)31)6-1-2-13-33-14-16-34(17-15-33)22-5-3-4-20(18-22)26(28,29)30/h3-5,7-12,18H,1-2,6,13-17,31H2.
What are the key properties of 4-(4-chlorophenyl)-2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-3-amine?
4-(4-chlorophenyl)-2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-3-amine has a molecular weight of 488.99 g/mol, XLogP of 6.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-3-amine is sourced from PubChem (CID 69246319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).