3-[3-butyl-7-[3-(diethylamino)propoxy]-2-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]-2-(2-pyrrolidin-1-ylethoxy)phenyl]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine

C44H61F4N5O4 — CID 11170283

IUPAC3-[3-butyl-7-[3-(diethylamino)propoxy]-2-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]-2-(2-pyrrolidin-1-ylethoxy)phenyl]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine
SMILESCCCCn1c(-c2ccc(Oc3ccc(F)c(C(F)(F)F)c3)cc2OCCN2CCCC2)nc2c(OCCCN(CC)CC)cc(OCCCN(CC)CC)cc21
InChIInChI=1S/C44H61F4N5O4/c1-6-11-24-53-39-30-35(54-26-14-22-50(7-2)8-3)32-41(55-27-15-23-51(9-4)10-5)42(39)49-43(53)36-18-16-34(31-40(36)56-28-25-52-20-12-13-21-52)57-33-17-19-38(45)37(29-33)44(46,47)48/h16-19,29-32H,6-15,20-28H2,1-5H3
InChIKeyVACVKVBYWDDASX-UHFFFAOYSA-N
MW799.99 g/mol
LogP10.15
Rot. Bonds24

About 3-[3-butyl-7-[3-(diethylamino)propoxy]-2-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]-2-(2-pyrrolidin-1-ylethoxy)phenyl]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine

3-[3-butyl-7-[3-(diethylamino)propoxy]-2-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]-2-(2-pyrrolidin-1-ylethoxy)phenyl]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine (PubChem CID 11170283) has the molecular formula C44H61F4N5O4 and a molecular weight of 799.99 g/mol. Its IUPAC name is 3-[3-butyl-7-[3-(diethylamino)propoxy]-2-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]-2-(2-pyrrolidin-1-ylethoxy)phenyl]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine.

Molecular Properties

Compound Name3-[3-butyl-7-[3-(diethylamino)propoxy]-2-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]-2-(2-pyrrolidin-1-ylethoxy)phenyl]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine
PubChem CID11170283
Molecular FormulaC44H61F4N5O4
Molecular Weight799.99 g/mol
Exact Mass799.47
IUPAC Name3-[3-butyl-7-[3-(diethylamino)propoxy]-2-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]-2-(2-pyrrolidin-1-ylethoxy)phenyl]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine
SMILESCCCCn1c(-c2ccc(Oc3ccc(F)c(C(F)(F)F)c3)cc2OCCN2CCCC2)nc2c(OCCCN(CC)CC)cc(OCCCN(CC)CC)cc21
InChIInChI=1S/C44H61F4N5O4/c1-6-11-24-53-39-30-35(54-26-14-22-50(7-2)8-3)32-41(55-27-15-23-51(9-4)10-5)42(39)49-43(53)36-18-16-34(31-40(36)56-28-25-52-20-12-13-21-52)57-33-17-19-38(45)37(29-33)44(46,47)48/h16-19,29-32H,6-15,20-28H2,1-5H3
InChIKeyVACVKVBYWDDASX-UHFFFAOYSA-N
XLogP10.15
TPSA64.46 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.99
LogP ≤ 510.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 3-[3-butyl-7-[3-(diethylamino)propoxy]-2-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]-2-(2-pyrrolidin-1-ylethoxy)phenyl]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine?
The IUPAC name of 3-[3-butyl-7-[3-(diethylamino)propoxy]-2-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]-2-(2-pyrrolidin-1-ylethoxy)phenyl]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine (CID 11170283) is 3-[3-butyl-7-[3-(diethylamino)propoxy]-2-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]-2-(2-pyrrolidin-1-ylethoxy)phenyl]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine.
What is the SMILES notation for 3-[3-butyl-7-[3-(diethylamino)propoxy]-2-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]-2-(2-pyrrolidin-1-ylethoxy)phenyl]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine?
The canonical SMILES for 3-[3-butyl-7-[3-(diethylamino)propoxy]-2-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]-2-(2-pyrrolidin-1-ylethoxy)phenyl]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine is CCCCn1c(-c2ccc(Oc3ccc(F)c(C(F)(F)F)c3)cc2OCCN2CCCC2)nc2c(OCCCN(CC)CC)cc(OCCCN(CC)CC)cc21.
What is the InChIKey of 3-[3-butyl-7-[3-(diethylamino)propoxy]-2-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]-2-(2-pyrrolidin-1-ylethoxy)phenyl]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine?
The InChIKey is VACVKVBYWDDASX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H61F4N5O4/c1-6-11-24-53-39-30-35(54-26-14-22-50(7-2)8-3)32-41(55-27-15-23-51(9-4)10-5)42(39)49-43(53)36-18-16-34(31-40(36)56-28-25-52-20-12-13-21-52)57-33-17-19-38(45)37(29-33)44(46,47)48/h16-19,29-32H,6-15,20-28H2,1-5H3.
What are the key properties of 3-[3-butyl-7-[3-(diethylamino)propoxy]-2-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]-2-(2-pyrrolidin-1-ylethoxy)phenyl]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine?
3-[3-butyl-7-[3-(diethylamino)propoxy]-2-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]-2-(2-pyrrolidin-1-ylethoxy)phenyl]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine has a molecular weight of 799.99 g/mol, XLogP of 10.15, 24 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-butyl-7-[3-(diethylamino)propoxy]-2-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]-2-(2-pyrrolidin-1-ylethoxy)phenyl]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine is sourced from PubChem (CID 11170283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).