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

C38H50F4N4O3 — CID 59699372

IUPAC3-[3-butyl-7-[3-(diethylamino)propoxy]-2-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine
SMILESCCCCn1c(-c2ccc(Oc3ccc(F)c(C(F)(F)F)c3)cc2)nc2c(OCCCN(CC)CC)cc(OCCCN(CC)CC)cc21
InChIInChI=1S/C38H50F4N4O3/c1-6-11-22-46-34-26-31(47-23-12-20-44(7-2)8-3)27-35(48-24-13-21-45(9-4)10-5)36(34)43-37(46)28-14-16-29(17-15-28)49-30-18-19-33(39)32(25-30)38(40,41)42/h14-19,25-27H,6-13,20-24H2,1-5H3
InChIKeyBDNQUYMIWKARKR-UHFFFAOYSA-N
MW686.84 g/mol
LogP9.68
Rot. Bonds20

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

3-[3-butyl-7-[3-(diethylamino)propoxy]-2-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine (PubChem CID 59699372) has the molecular formula C38H50F4N4O3 and a molecular weight of 686.84 g/mol. Its IUPAC name is 3-[3-butyl-7-[3-(diethylamino)propoxy]-2-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]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]phenyl]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine
PubChem CID59699372
Molecular FormulaC38H50F4N4O3
Molecular Weight686.84 g/mol
Exact Mass686.38
IUPAC Name3-[3-butyl-7-[3-(diethylamino)propoxy]-2-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine
SMILESCCCCn1c(-c2ccc(Oc3ccc(F)c(C(F)(F)F)c3)cc2)nc2c(OCCCN(CC)CC)cc(OCCCN(CC)CC)cc21
InChIInChI=1S/C38H50F4N4O3/c1-6-11-22-46-34-26-31(47-23-12-20-44(7-2)8-3)27-35(48-24-13-21-45(9-4)10-5)36(34)43-37(46)28-14-16-29(17-15-28)49-30-18-19-33(39)32(25-30)38(40,41)42/h14-19,25-27H,6-13,20-24H2,1-5H3
InChIKeyBDNQUYMIWKARKR-UHFFFAOYSA-N
XLogP9.68
TPSA51.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.84
LogP ≤ 59.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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]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]phenyl]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine (CID 59699372) is 3-[3-butyl-7-[3-(diethylamino)propoxy]-2-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]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]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]phenyl]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine is CCCCn1c(-c2ccc(Oc3ccc(F)c(C(F)(F)F)c3)cc2)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]phenyl]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine?
The InChIKey is BDNQUYMIWKARKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50F4N4O3/c1-6-11-22-46-34-26-31(47-23-12-20-44(7-2)8-3)27-35(48-24-13-21-45(9-4)10-5)36(34)43-37(46)28-14-16-29(17-15-28)49-30-18-19-33(39)32(25-30)38(40,41)42/h14-19,25-27H,6-13,20-24H2,1-5H3.
What are the key properties of 3-[3-butyl-7-[3-(diethylamino)propoxy]-2-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine?
3-[3-butyl-7-[3-(diethylamino)propoxy]-2-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine has a molecular weight of 686.84 g/mol, XLogP of 9.68, 20 rotatable bonds, 0 hydrogen bond donors, and 7 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]phenyl]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine is sourced from PubChem (CID 59699372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).