[4-[2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butylamino]-4-pyridinyl]phenyl]methanol

C27H31F3N4O — CID 11547573

IUPAC[4-[2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butylamino]-4-pyridinyl]phenyl]methanol
SMILESOCc1ccc(-c2ccnc(NCCCCN3CCN(c4cccc(C(F)(F)F)c4)CC3)c2)cc1
InChIInChI=1S/C27H31F3N4O/c28-27(29,30)24-4-3-5-25(19-24)34-16-14-33(15-17-34)13-2-1-11-31-26-18-23(10-12-32-26)22-8-6-21(20-35)7-9-22/h3-10,12,18-19,35H,1-2,11,13-17,20H2,(H,31,32)
InChIKeyWXFZRHGEEMOTDI-UHFFFAOYSA-N
MW484.57 g/mol
LogP5.27
Rot. Bonds9

About [4-[2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butylamino]-4-pyridinyl]phenyl]methanol

[4-[2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butylamino]-4-pyridinyl]phenyl]methanol (PubChem CID 11547573) has the molecular formula C27H31F3N4O and a molecular weight of 484.57 g/mol. Its IUPAC name is [4-[2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butylamino]-4-pyridinyl]phenyl]methanol.

Molecular Properties

Compound Name[4-[2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butylamino]-4-pyridinyl]phenyl]methanol
PubChem CID11547573
Molecular FormulaC27H31F3N4O
Molecular Weight484.57 g/mol
Exact Mass484.24
IUPAC Name[4-[2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butylamino]-4-pyridinyl]phenyl]methanol
SMILESOCc1ccc(-c2ccnc(NCCCCN3CCN(c4cccc(C(F)(F)F)c4)CC3)c2)cc1
InChIInChI=1S/C27H31F3N4O/c28-27(29,30)24-4-3-5-25(19-24)34-16-14-33(15-17-34)13-2-1-11-31-26-18-23(10-12-32-26)22-8-6-21(20-35)7-9-22/h3-10,12,18-19,35H,1-2,11,13-17,20H2,(H,31,32)
InChIKeyWXFZRHGEEMOTDI-UHFFFAOYSA-N
XLogP5.27
TPSA51.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.57
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butylamino]-4-pyridinyl]phenyl]methanol?
The IUPAC name of [4-[2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butylamino]-4-pyridinyl]phenyl]methanol (CID 11547573) is [4-[2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butylamino]-4-pyridinyl]phenyl]methanol.
What is the SMILES notation for [4-[2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butylamino]-4-pyridinyl]phenyl]methanol?
The canonical SMILES for [4-[2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butylamino]-4-pyridinyl]phenyl]methanol is OCc1ccc(-c2ccnc(NCCCCN3CCN(c4cccc(C(F)(F)F)c4)CC3)c2)cc1.
What is the InChIKey of [4-[2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butylamino]-4-pyridinyl]phenyl]methanol?
The InChIKey is WXFZRHGEEMOTDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N4O/c28-27(29,30)24-4-3-5-25(19-24)34-16-14-33(15-17-34)13-2-1-11-31-26-18-23(10-12-32-26)22-8-6-21(20-35)7-9-22/h3-10,12,18-19,35H,1-2,11,13-17,20H2,(H,31,32).
What are the key properties of [4-[2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butylamino]-4-pyridinyl]phenyl]methanol?
[4-[2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butylamino]-4-pyridinyl]phenyl]methanol has a molecular weight of 484.57 g/mol, XLogP of 5.27, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butylamino]-4-pyridinyl]phenyl]methanol is sourced from PubChem (CID 11547573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).