N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]naphthalene-2-carboxamide

C26H28F3N3O — CID 127027076

IUPACN-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]naphthalene-2-carboxamide
SMILESO=C(NCCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccc2ccccc2c1
InChIInChI=1S/C26H28F3N3O/c27-26(28,29)23-8-5-9-24(19-23)32-16-14-31(15-17-32)13-4-3-12-30-25(33)22-11-10-20-6-1-2-7-21(20)18-22/h1-2,5-11,18-19H,3-4,12-17H2,(H,30,33)
InChIKeyHEJDIFZOESZDQS-UHFFFAOYSA-N
MW455.52 g/mol
LogP5.19
Rot. Bonds7

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

N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]naphthalene-2-carboxamide (PubChem CID 127027076) has the molecular formula C26H28F3N3O and a molecular weight of 455.52 g/mol. Its IUPAC name is N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]naphthalene-2-carboxamide
PubChem CID127027076
Molecular FormulaC26H28F3N3O
Molecular Weight455.52 g/mol
Exact Mass455.22
IUPAC NameN-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]naphthalene-2-carboxamide
SMILESO=C(NCCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccc2ccccc2c1
InChIInChI=1S/C26H28F3N3O/c27-26(28,29)23-8-5-9-24(19-23)32-16-14-31(15-17-32)13-4-3-12-30-25(33)22-11-10-20-6-1-2-7-21(20)18-22/h1-2,5-11,18-19H,3-4,12-17H2,(H,30,33)
InChIKeyHEJDIFZOESZDQS-UHFFFAOYSA-N
XLogP5.19
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.52
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]naphthalene-2-carboxamide?
The IUPAC name of N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]naphthalene-2-carboxamide (CID 127027076) is N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]naphthalene-2-carboxamide.
What is the SMILES notation for N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]naphthalene-2-carboxamide?
The canonical SMILES for N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]naphthalene-2-carboxamide is O=C(NCCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccc2ccccc2c1.
What is the InChIKey of N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]naphthalene-2-carboxamide?
The InChIKey is HEJDIFZOESZDQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N3O/c27-26(28,29)23-8-5-9-24(19-23)32-16-14-31(15-17-32)13-4-3-12-30-25(33)22-11-10-20-6-1-2-7-21(20)18-22/h1-2,5-11,18-19H,3-4,12-17H2,(H,30,33).
What are the key properties of N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]naphthalene-2-carboxamide?
N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]naphthalene-2-carboxamide has a molecular weight of 455.52 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]naphthalene-2-carboxamide is sourced from PubChem (CID 127027076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).