3-[1-butyl-2-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]-2-(2-pyrrolidin-1-ylethoxy)phenyl]-6-(2-pyrrolidin-1-ylethoxy)benzimidazol-4-yl]oxy-N,N-diethylpropan-1-amine

C43H57F4N5O4 — CID 11308786

IUPAC3-[1-butyl-2-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]-2-(2-pyrrolidin-1-ylethoxy)phenyl]-6-(2-pyrrolidin-1-ylethoxy)benzimidazol-4-yl]oxy-N,N-diethylpropan-1-amine
SMILESCCCCn1c(-c2ccc(Oc3ccc(F)c(C(F)(F)F)c3)cc2OCCN2CCCC2)nc2c(OCCCN(CC)CC)cc(OCCN3CCCC3)cc21
InChIInChI=1S/C43H57F4N5O4/c1-4-7-22-52-38-29-34(53-26-23-50-17-8-9-18-50)31-40(54-25-12-21-49(5-2)6-3)41(38)48-42(52)35-15-13-33(30-39(35)55-27-24-51-19-10-11-20-51)56-32-14-16-37(44)36(28-32)43(45,46)47/h13-16,28-31H,4-12,17-27H2,1-3H3
InChIKeyYLQKFWKDTVMHMV-UHFFFAOYSA-N
MW783.95 g/mol
LogP9.51
Rot. Bonds21

About 3-[1-butyl-2-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]-2-(2-pyrrolidin-1-ylethoxy)phenyl]-6-(2-pyrrolidin-1-ylethoxy)benzimidazol-4-yl]oxy-N,N-diethylpropan-1-amine

3-[1-butyl-2-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]-2-(2-pyrrolidin-1-ylethoxy)phenyl]-6-(2-pyrrolidin-1-ylethoxy)benzimidazol-4-yl]oxy-N,N-diethylpropan-1-amine (PubChem CID 11308786) has the molecular formula C43H57F4N5O4 and a molecular weight of 783.95 g/mol. Its IUPAC name is 3-[1-butyl-2-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]-2-(2-pyrrolidin-1-ylethoxy)phenyl]-6-(2-pyrrolidin-1-ylethoxy)benzimidazol-4-yl]oxy-N,N-diethylpropan-1-amine.

Molecular Properties

Compound Name3-[1-butyl-2-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]-2-(2-pyrrolidin-1-ylethoxy)phenyl]-6-(2-pyrrolidin-1-ylethoxy)benzimidazol-4-yl]oxy-N,N-diethylpropan-1-amine
PubChem CID11308786
Molecular FormulaC43H57F4N5O4
Molecular Weight783.95 g/mol
Exact Mass783.43
IUPAC Name3-[1-butyl-2-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]-2-(2-pyrrolidin-1-ylethoxy)phenyl]-6-(2-pyrrolidin-1-ylethoxy)benzimidazol-4-yl]oxy-N,N-diethylpropan-1-amine
SMILESCCCCn1c(-c2ccc(Oc3ccc(F)c(C(F)(F)F)c3)cc2OCCN2CCCC2)nc2c(OCCCN(CC)CC)cc(OCCN3CCCC3)cc21
InChIInChI=1S/C43H57F4N5O4/c1-4-7-22-52-38-29-34(53-26-23-50-17-8-9-18-50)31-40(54-25-12-21-49(5-2)6-3)41(38)48-42(52)35-15-13-33(30-39(35)55-27-24-51-19-10-11-20-51)56-32-14-16-37(44)36(28-32)43(45,46)47/h13-16,28-31H,4-12,17-27H2,1-3H3
InChIKeyYLQKFWKDTVMHMV-UHFFFAOYSA-N
XLogP9.51
TPSA64.46 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.95
LogP ≤ 59.51
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-[1-butyl-2-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]-2-(2-pyrrolidin-1-ylethoxy)phenyl]-6-(2-pyrrolidin-1-ylethoxy)benzimidazol-4-yl]oxy-N,N-diethylpropan-1-amine?
The IUPAC name of 3-[1-butyl-2-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]-2-(2-pyrrolidin-1-ylethoxy)phenyl]-6-(2-pyrrolidin-1-ylethoxy)benzimidazol-4-yl]oxy-N,N-diethylpropan-1-amine (CID 11308786) is 3-[1-butyl-2-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]-2-(2-pyrrolidin-1-ylethoxy)phenyl]-6-(2-pyrrolidin-1-ylethoxy)benzimidazol-4-yl]oxy-N,N-diethylpropan-1-amine.
What is the SMILES notation for 3-[1-butyl-2-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]-2-(2-pyrrolidin-1-ylethoxy)phenyl]-6-(2-pyrrolidin-1-ylethoxy)benzimidazol-4-yl]oxy-N,N-diethylpropan-1-amine?
The canonical SMILES for 3-[1-butyl-2-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]-2-(2-pyrrolidin-1-ylethoxy)phenyl]-6-(2-pyrrolidin-1-ylethoxy)benzimidazol-4-yl]oxy-N,N-diethylpropan-1-amine is CCCCn1c(-c2ccc(Oc3ccc(F)c(C(F)(F)F)c3)cc2OCCN2CCCC2)nc2c(OCCCN(CC)CC)cc(OCCN3CCCC3)cc21.
What is the InChIKey of 3-[1-butyl-2-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]-2-(2-pyrrolidin-1-ylethoxy)phenyl]-6-(2-pyrrolidin-1-ylethoxy)benzimidazol-4-yl]oxy-N,N-diethylpropan-1-amine?
The InChIKey is YLQKFWKDTVMHMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H57F4N5O4/c1-4-7-22-52-38-29-34(53-26-23-50-17-8-9-18-50)31-40(54-25-12-21-49(5-2)6-3)41(38)48-42(52)35-15-13-33(30-39(35)55-27-24-51-19-10-11-20-51)56-32-14-16-37(44)36(28-32)43(45,46)47/h13-16,28-31H,4-12,17-27H2,1-3H3.
What are the key properties of 3-[1-butyl-2-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]-2-(2-pyrrolidin-1-ylethoxy)phenyl]-6-(2-pyrrolidin-1-ylethoxy)benzimidazol-4-yl]oxy-N,N-diethylpropan-1-amine?
3-[1-butyl-2-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]-2-(2-pyrrolidin-1-ylethoxy)phenyl]-6-(2-pyrrolidin-1-ylethoxy)benzimidazol-4-yl]oxy-N,N-diethylpropan-1-amine has a molecular weight of 783.95 g/mol, XLogP of 9.51, 21 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-butyl-2-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]-2-(2-pyrrolidin-1-ylethoxy)phenyl]-6-(2-pyrrolidin-1-ylethoxy)benzimidazol-4-yl]oxy-N,N-diethylpropan-1-amine is sourced from PubChem (CID 11308786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).