1-butyl-2-[3-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]-6-(2-piperazin-1-ylethoxy)benzimidazole

C30H32F4N4O2 — CID 59698977

IUPAC1-butyl-2-[3-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]-6-(2-piperazin-1-ylethoxy)benzimidazole
SMILESCCCCn1c(-c2cccc(Oc3ccc(F)c(C(F)(F)F)c3)c2)nc2ccc(OCCN3CCNCC3)cc21
InChIInChI=1S/C30H32F4N4O2/c1-2-3-13-38-28-20-22(39-17-16-37-14-11-35-12-15-37)8-10-27(28)36-29(38)21-5-4-6-23(18-21)40-24-7-9-26(31)25(19-24)30(32,33)34/h4-10,18-20,35H,2-3,11-17H2,1H3
InChIKeyMSACCANIPYDYMB-UHFFFAOYSA-N
MW556.60 g/mol
LogP6.74
Rot. Bonds10

About 1-butyl-2-[3-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]-6-(2-piperazin-1-ylethoxy)benzimidazole

1-butyl-2-[3-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]-6-(2-piperazin-1-ylethoxy)benzimidazole (PubChem CID 59698977) has the molecular formula C30H32F4N4O2 and a molecular weight of 556.60 g/mol. Its IUPAC name is 1-butyl-2-[3-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]-6-(2-piperazin-1-ylethoxy)benzimidazole.

Molecular Properties

Compound Name1-butyl-2-[3-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]-6-(2-piperazin-1-ylethoxy)benzimidazole
PubChem CID59698977
Molecular FormulaC30H32F4N4O2
Molecular Weight556.60 g/mol
Exact Mass556.25
IUPAC Name1-butyl-2-[3-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]-6-(2-piperazin-1-ylethoxy)benzimidazole
SMILESCCCCn1c(-c2cccc(Oc3ccc(F)c(C(F)(F)F)c3)c2)nc2ccc(OCCN3CCNCC3)cc21
InChIInChI=1S/C30H32F4N4O2/c1-2-3-13-38-28-20-22(39-17-16-37-14-11-35-12-15-37)8-10-27(28)36-29(38)21-5-4-6-23(18-21)40-24-7-9-26(31)25(19-24)30(32,33)34/h4-10,18-20,35H,2-3,11-17H2,1H3
InChIKeyMSACCANIPYDYMB-UHFFFAOYSA-N
XLogP6.74
TPSA51.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.60
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[3-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]-6-(2-piperazin-1-ylethoxy)benzimidazole?
The IUPAC name of 1-butyl-2-[3-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]-6-(2-piperazin-1-ylethoxy)benzimidazole (CID 59698977) is 1-butyl-2-[3-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]-6-(2-piperazin-1-ylethoxy)benzimidazole.
What is the SMILES notation for 1-butyl-2-[3-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]-6-(2-piperazin-1-ylethoxy)benzimidazole?
The canonical SMILES for 1-butyl-2-[3-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]-6-(2-piperazin-1-ylethoxy)benzimidazole is CCCCn1c(-c2cccc(Oc3ccc(F)c(C(F)(F)F)c3)c2)nc2ccc(OCCN3CCNCC3)cc21.
What is the InChIKey of 1-butyl-2-[3-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]-6-(2-piperazin-1-ylethoxy)benzimidazole?
The InChIKey is MSACCANIPYDYMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F4N4O2/c1-2-3-13-38-28-20-22(39-17-16-37-14-11-35-12-15-37)8-10-27(28)36-29(38)21-5-4-6-23(18-21)40-24-7-9-26(31)25(19-24)30(32,33)34/h4-10,18-20,35H,2-3,11-17H2,1H3.
What are the key properties of 1-butyl-2-[3-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]-6-(2-piperazin-1-ylethoxy)benzimidazole?
1-butyl-2-[3-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]-6-(2-piperazin-1-ylethoxy)benzimidazole has a molecular weight of 556.60 g/mol, XLogP of 6.74, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[3-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]-6-(2-piperazin-1-ylethoxy)benzimidazole is sourced from PubChem (CID 59698977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).