[4-[3-[bis(4-chlorophenyl)methoxy]propyl]piperazin-1-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone

C28H26Cl2F4N2O2 — CID 46081275

IUPAC[4-[3-[bis(4-chlorophenyl)methoxy]propyl]piperazin-1-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cc(C(F)(F)F)ccc1F)N1CCN(CCCOC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C28H26Cl2F4N2O2/c29-22-7-2-19(3-8-22)26(20-4-9-23(30)10-5-20)38-17-1-12-35-13-15-36(16-14-35)27(37)24-18-21(28(32,33)34)6-11-25(24)31/h2-11,18,26H,1,12-17H2
InChIKeyCUIIZIWBPAFNGC-UHFFFAOYSA-N
MW569.43 g/mol
LogP7.11
Rot. Bonds8

About [4-[3-[bis(4-chlorophenyl)methoxy]propyl]piperazin-1-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone

[4-[3-[bis(4-chlorophenyl)methoxy]propyl]piperazin-1-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone (PubChem CID 46081275) has the molecular formula C28H26Cl2F4N2O2 and a molecular weight of 569.43 g/mol. Its IUPAC name is [4-[3-[bis(4-chlorophenyl)methoxy]propyl]piperazin-1-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-[3-[bis(4-chlorophenyl)methoxy]propyl]piperazin-1-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone
PubChem CID46081275
Molecular FormulaC28H26Cl2F4N2O2
Molecular Weight569.43 g/mol
Exact Mass568.13
IUPAC Name[4-[3-[bis(4-chlorophenyl)methoxy]propyl]piperazin-1-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cc(C(F)(F)F)ccc1F)N1CCN(CCCOC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C28H26Cl2F4N2O2/c29-22-7-2-19(3-8-22)26(20-4-9-23(30)10-5-20)38-17-1-12-35-13-15-36(16-14-35)27(37)24-18-21(28(32,33)34)6-11-25(24)31/h2-11,18,26H,1,12-17H2
InChIKeyCUIIZIWBPAFNGC-UHFFFAOYSA-N
XLogP7.11
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.43
LogP ≤ 57.11
H-Bond Donors ≤ 50
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 [4-[3-[bis(4-chlorophenyl)methoxy]propyl]piperazin-1-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4-[3-[bis(4-chlorophenyl)methoxy]propyl]piperazin-1-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone (CID 46081275) is [4-[3-[bis(4-chlorophenyl)methoxy]propyl]piperazin-1-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [4-[3-[bis(4-chlorophenyl)methoxy]propyl]piperazin-1-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4-[3-[bis(4-chlorophenyl)methoxy]propyl]piperazin-1-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone is O=C(c1cc(C(F)(F)F)ccc1F)N1CCN(CCCOC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1.
What is the InChIKey of [4-[3-[bis(4-chlorophenyl)methoxy]propyl]piperazin-1-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone?
The InChIKey is CUIIZIWBPAFNGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26Cl2F4N2O2/c29-22-7-2-19(3-8-22)26(20-4-9-23(30)10-5-20)38-17-1-12-35-13-15-36(16-14-35)27(37)24-18-21(28(32,33)34)6-11-25(24)31/h2-11,18,26H,1,12-17H2.
What are the key properties of [4-[3-[bis(4-chlorophenyl)methoxy]propyl]piperazin-1-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone?
[4-[3-[bis(4-chlorophenyl)methoxy]propyl]piperazin-1-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone has a molecular weight of 569.43 g/mol, XLogP of 7.11, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[bis(4-chlorophenyl)methoxy]propyl]piperazin-1-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 46081275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).