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

C38H45F4N5O4 — CID 59699391

IUPAC2-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]-2-(2-pyrrolidin-1-ylethoxy)phenyl]-4,6-bis(2-pyrrolidin-1-ylethoxy)-1H-benzimidazole
SMILESFc1ccc(Oc2ccc(-c3nc4c(OCCN5CCCC5)cc(OCCN5CCCC5)cc4[nH]3)c(OCCN3CCCC3)c2)cc1C(F)(F)F
InChIInChI=1S/C38H45F4N5O4/c39-32-10-8-27(23-31(32)38(40,41)42)51-28-7-9-30(34(25-28)49-21-18-46-13-3-4-14-46)37-43-33-24-29(48-20-17-45-11-1-2-12-45)26-35(36(33)44-37)50-22-19-47-15-5-6-16-47/h7-10,23-26H,1-6,11-22H2,(H,43,44)
InChIKeyPKSBGJONTRKHJE-UHFFFAOYSA-N
MW711.80 g/mol
LogP7.60
Rot. Bonds15

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

2-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]-2-(2-pyrrolidin-1-ylethoxy)phenyl]-4,6-bis(2-pyrrolidin-1-ylethoxy)-1H-benzimidazole (PubChem CID 59699391) has the molecular formula C38H45F4N5O4 and a molecular weight of 711.80 g/mol. Its IUPAC name is 2-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]-2-(2-pyrrolidin-1-ylethoxy)phenyl]-4,6-bis(2-pyrrolidin-1-ylethoxy)-1H-benzimidazole.

Molecular Properties

Compound Name2-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]-2-(2-pyrrolidin-1-ylethoxy)phenyl]-4,6-bis(2-pyrrolidin-1-ylethoxy)-1H-benzimidazole
PubChem CID59699391
Molecular FormulaC38H45F4N5O4
Molecular Weight711.80 g/mol
Exact Mass711.34
IUPAC Name2-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]-2-(2-pyrrolidin-1-ylethoxy)phenyl]-4,6-bis(2-pyrrolidin-1-ylethoxy)-1H-benzimidazole
SMILESFc1ccc(Oc2ccc(-c3nc4c(OCCN5CCCC5)cc(OCCN5CCCC5)cc4[nH]3)c(OCCN3CCCC3)c2)cc1C(F)(F)F
InChIInChI=1S/C38H45F4N5O4/c39-32-10-8-27(23-31(32)38(40,41)42)51-28-7-9-30(34(25-28)49-21-18-46-13-3-4-14-46)37-43-33-24-29(48-20-17-45-11-1-2-12-45)26-35(36(33)44-37)50-22-19-47-15-5-6-16-47/h7-10,23-26H,1-6,11-22H2,(H,43,44)
InChIKeyPKSBGJONTRKHJE-UHFFFAOYSA-N
XLogP7.60
TPSA75.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.80
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]-2-(2-pyrrolidin-1-ylethoxy)phenyl]-4,6-bis(2-pyrrolidin-1-ylethoxy)-1H-benzimidazole?
The IUPAC name of 2-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]-2-(2-pyrrolidin-1-ylethoxy)phenyl]-4,6-bis(2-pyrrolidin-1-ylethoxy)-1H-benzimidazole (CID 59699391) is 2-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]-2-(2-pyrrolidin-1-ylethoxy)phenyl]-4,6-bis(2-pyrrolidin-1-ylethoxy)-1H-benzimidazole.
What is the SMILES notation for 2-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]-2-(2-pyrrolidin-1-ylethoxy)phenyl]-4,6-bis(2-pyrrolidin-1-ylethoxy)-1H-benzimidazole?
The canonical SMILES for 2-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]-2-(2-pyrrolidin-1-ylethoxy)phenyl]-4,6-bis(2-pyrrolidin-1-ylethoxy)-1H-benzimidazole is Fc1ccc(Oc2ccc(-c3nc4c(OCCN5CCCC5)cc(OCCN5CCCC5)cc4[nH]3)c(OCCN3CCCC3)c2)cc1C(F)(F)F.
What is the InChIKey of 2-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]-2-(2-pyrrolidin-1-ylethoxy)phenyl]-4,6-bis(2-pyrrolidin-1-ylethoxy)-1H-benzimidazole?
The InChIKey is PKSBGJONTRKHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45F4N5O4/c39-32-10-8-27(23-31(32)38(40,41)42)51-28-7-9-30(34(25-28)49-21-18-46-13-3-4-14-46)37-43-33-24-29(48-20-17-45-11-1-2-12-45)26-35(36(33)44-37)50-22-19-47-15-5-6-16-47/h7-10,23-26H,1-6,11-22H2,(H,43,44).
What are the key properties of 2-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]-2-(2-pyrrolidin-1-ylethoxy)phenyl]-4,6-bis(2-pyrrolidin-1-ylethoxy)-1H-benzimidazole?
2-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]-2-(2-pyrrolidin-1-ylethoxy)phenyl]-4,6-bis(2-pyrrolidin-1-ylethoxy)-1H-benzimidazole has a molecular weight of 711.80 g/mol, XLogP of 7.60, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]-2-(2-pyrrolidin-1-ylethoxy)phenyl]-4,6-bis(2-pyrrolidin-1-ylethoxy)-1H-benzimidazole is sourced from PubChem (CID 59699391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).