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

C42H53F4N5O4 — CID 59699048

IUPAC1-butyl-2-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]-2-(2-pyrrolidin-1-ylethoxy)phenyl]-4,6-bis(2-pyrrolidin-1-ylethoxy)benzimidazole
SMILESCCCCn1c(-c2ccc(Oc3ccc(F)c(C(F)(F)F)c3)cc2OCCN2CCCC2)nc2c(OCCN3CCCC3)cc(OCCN3CCCC3)cc21
InChIInChI=1S/C42H53F4N5O4/c1-2-3-20-51-37-28-33(52-24-21-48-14-4-5-15-48)30-39(54-26-23-50-18-8-9-19-50)40(37)47-41(51)34-12-10-32(29-38(34)53-25-22-49-16-6-7-17-49)55-31-11-13-36(43)35(27-31)42(44,45)46/h10-13,27-30H,2-9,14-26H2,1H3
InChIKeySGNBZIABGJOFCI-UHFFFAOYSA-N
MW767.91 g/mol
LogP8.88
Rot. Bonds18

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

1-butyl-2-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]-2-(2-pyrrolidin-1-ylethoxy)phenyl]-4,6-bis(2-pyrrolidin-1-ylethoxy)benzimidazole (PubChem CID 59699048) has the molecular formula C42H53F4N5O4 and a molecular weight of 767.91 g/mol. Its IUPAC name is 1-butyl-2-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]-2-(2-pyrrolidin-1-ylethoxy)phenyl]-4,6-bis(2-pyrrolidin-1-ylethoxy)benzimidazole.

Molecular Properties

Compound Name1-butyl-2-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]-2-(2-pyrrolidin-1-ylethoxy)phenyl]-4,6-bis(2-pyrrolidin-1-ylethoxy)benzimidazole
PubChem CID59699048
Molecular FormulaC42H53F4N5O4
Molecular Weight767.91 g/mol
Exact Mass767.40
IUPAC Name1-butyl-2-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]-2-(2-pyrrolidin-1-ylethoxy)phenyl]-4,6-bis(2-pyrrolidin-1-ylethoxy)benzimidazole
SMILESCCCCn1c(-c2ccc(Oc3ccc(F)c(C(F)(F)F)c3)cc2OCCN2CCCC2)nc2c(OCCN3CCCC3)cc(OCCN3CCCC3)cc21
InChIInChI=1S/C42H53F4N5O4/c1-2-3-20-51-37-28-33(52-24-21-48-14-4-5-15-48)30-39(54-26-23-50-18-8-9-19-50)40(37)47-41(51)34-12-10-32(29-38(34)53-25-22-49-16-6-7-17-49)55-31-11-13-36(43)35(27-31)42(44,45)46/h10-13,27-30H,2-9,14-26H2,1H3
InChIKeySGNBZIABGJOFCI-UHFFFAOYSA-N
XLogP8.88
TPSA64.46 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.91
LogP ≤ 58.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

3-[2-[2-butoxy-4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]-3-butyl-7-[3-(diethylamino)propoxy]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine
CID 70838291
1,5-dibutyl-2-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]-2-(pyridin-2-ylmethoxy)phenyl]-4,6-bis(2-pyrrolidin-1-ylethoxy)benzimidazole
CID 68789724
3-[3-butyl-7-[3-(diethylamino)propoxy]-2-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine
CID 59699372
3-[2-[1-butyl-4,6-bis(2-pyrrolidin-1-ylethoxy)benzimidazol-2-yl]-5-[2-(4-chlorophenyl)ethoxy]phenoxy]-N,N-diethylpropan-1-amine
CID 59699389
1-butyl-2-[4-(3-chlorophenoxy)phenyl]-4,6-bis(2-pyrrolidin-1-ylethoxy)benzimidazole
CID 59699205
4,6-bis[2-(azepan-1-yl)ethoxy]-1-butyl-2-[3-(4-tert-butylphenoxy)phenyl]benzimidazole
CID 59698902
3-[2-[1-butyl-6-(2-pyrrolidin-1-ylethoxy)benzimidazol-2-yl]-5-[2-(3-chlorophenyl)ethoxy]phenoxy]-N,N-diethylpropan-1-amine
CID 91179241
1-butyl-2-[3-(4-tert-butylphenoxy)phenyl]-6-(2-pyrrolidin-1-ylethoxy)benzimidazole
CID 59699057
3-[3-butyl-2-[2-[2-(diethylamino)ethoxy]-4-prop-1-en-2-yloxyphenyl]-7-[3-(diethylamino)propoxy]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine
CID 142981581
N-butyl-5-[3-(diethylamino)propoxy]-N-[[2-[3-[ethyl(methyl)amino]propoxy]-4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]methyl]-2-(methylideneamino)-3-(2-pyrrolidin-1-ylethoxy)aniline;ethane
CID 142805587
3-[3-butyl-2-[4-(3-chlorophenoxy)phenyl]-7-[3-(diethylamino)propoxy]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine
CID 59699089
1-butyl-6-[2-(4-chlorophenyl)ethoxy]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzimidazole
CID 59699119

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]-2-(2-pyrrolidin-1-ylethoxy)phenyl]-4,6-bis(2-pyrrolidin-1-ylethoxy)benzimidazole?
The IUPAC name of 1-butyl-2-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]-2-(2-pyrrolidin-1-ylethoxy)phenyl]-4,6-bis(2-pyrrolidin-1-ylethoxy)benzimidazole (CID 59699048) is 1-butyl-2-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]-2-(2-pyrrolidin-1-ylethoxy)phenyl]-4,6-bis(2-pyrrolidin-1-ylethoxy)benzimidazole.
What is the SMILES notation for 1-butyl-2-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]-2-(2-pyrrolidin-1-ylethoxy)phenyl]-4,6-bis(2-pyrrolidin-1-ylethoxy)benzimidazole?
The canonical SMILES for 1-butyl-2-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]-2-(2-pyrrolidin-1-ylethoxy)phenyl]-4,6-bis(2-pyrrolidin-1-ylethoxy)benzimidazole is CCCCn1c(-c2ccc(Oc3ccc(F)c(C(F)(F)F)c3)cc2OCCN2CCCC2)nc2c(OCCN3CCCC3)cc(OCCN3CCCC3)cc21.
What is the InChIKey of 1-butyl-2-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]-2-(2-pyrrolidin-1-ylethoxy)phenyl]-4,6-bis(2-pyrrolidin-1-ylethoxy)benzimidazole?
The InChIKey is SGNBZIABGJOFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H53F4N5O4/c1-2-3-20-51-37-28-33(52-24-21-48-14-4-5-15-48)30-39(54-26-23-50-18-8-9-19-50)40(37)47-41(51)34-12-10-32(29-38(34)53-25-22-49-16-6-7-17-49)55-31-11-13-36(43)35(27-31)42(44,45)46/h10-13,27-30H,2-9,14-26H2,1H3.
What are the key properties of 1-butyl-2-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]-2-(2-pyrrolidin-1-ylethoxy)phenyl]-4,6-bis(2-pyrrolidin-1-ylethoxy)benzimidazole?
1-butyl-2-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]-2-(2-pyrrolidin-1-ylethoxy)phenyl]-4,6-bis(2-pyrrolidin-1-ylethoxy)benzimidazole has a molecular weight of 767.91 g/mol, XLogP of 8.88, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]-2-(2-pyrrolidin-1-ylethoxy)phenyl]-4,6-bis(2-pyrrolidin-1-ylethoxy)benzimidazole is sourced from PubChem (CID 59699048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).