N,N-dimethyl-6-[3-[4-(trifluoromethoxy)phenoxy]pyrrolidin-1-yl]-1H-benzimidazol-2-amine

C20H21F3N4O2 — CID 129228089

IUPACN,N-dimethyl-6-[3-[4-(trifluoromethoxy)phenoxy]pyrrolidin-1-yl]-1H-benzimidazol-2-amine
SMILESCN(C)c1nc2ccc(N3CCC(Oc4ccc(OC(F)(F)F)cc4)C3)cc2[nH]1
InChIInChI=1S/C20H21F3N4O2/c1-26(2)19-24-17-8-3-13(11-18(17)25-19)27-10-9-16(12-27)28-14-4-6-15(7-5-14)29-20(21,22)23/h3-8,11,16H,9-10,12H2,1-2H3,(H,24,25)
InChIKeyLFQNQYYTXAEPAM-UHFFFAOYSA-N
MW406.41 g/mol
LogP4.19
Rot. Bonds5

About N,N-dimethyl-6-[3-[4-(trifluoromethoxy)phenoxy]pyrrolidin-1-yl]-1H-benzimidazol-2-amine

N,N-dimethyl-6-[3-[4-(trifluoromethoxy)phenoxy]pyrrolidin-1-yl]-1H-benzimidazol-2-amine (PubChem CID 129228089) has the molecular formula C20H21F3N4O2 and a molecular weight of 406.41 g/mol. Its IUPAC name is N,N-dimethyl-6-[3-[4-(trifluoromethoxy)phenoxy]pyrrolidin-1-yl]-1H-benzimidazol-2-amine.

Molecular Properties

Compound NameN,N-dimethyl-6-[3-[4-(trifluoromethoxy)phenoxy]pyrrolidin-1-yl]-1H-benzimidazol-2-amine
PubChem CID129228089
Molecular FormulaC20H21F3N4O2
Molecular Weight406.41 g/mol
Exact Mass406.16
IUPAC NameN,N-dimethyl-6-[3-[4-(trifluoromethoxy)phenoxy]pyrrolidin-1-yl]-1H-benzimidazol-2-amine
SMILESCN(C)c1nc2ccc(N3CCC(Oc4ccc(OC(F)(F)F)cc4)C3)cc2[nH]1
InChIInChI=1S/C20H21F3N4O2/c1-26(2)19-24-17-8-3-13(11-18(17)25-19)27-10-9-16(12-27)28-14-4-6-15(7-5-14)29-20(21,22)23/h3-8,11,16H,9-10,12H2,1-2H3,(H,24,25)
InChIKeyLFQNQYYTXAEPAM-UHFFFAOYSA-N
XLogP4.19
TPSA53.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.41
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-6-[3-[4-(trifluoromethoxy)phenoxy]pyrrolidin-1-yl]-1H-benzimidazol-2-amine?
The IUPAC name of N,N-dimethyl-6-[3-[4-(trifluoromethoxy)phenoxy]pyrrolidin-1-yl]-1H-benzimidazol-2-amine (CID 129228089) is N,N-dimethyl-6-[3-[4-(trifluoromethoxy)phenoxy]pyrrolidin-1-yl]-1H-benzimidazol-2-amine.
What is the SMILES notation for N,N-dimethyl-6-[3-[4-(trifluoromethoxy)phenoxy]pyrrolidin-1-yl]-1H-benzimidazol-2-amine?
The canonical SMILES for N,N-dimethyl-6-[3-[4-(trifluoromethoxy)phenoxy]pyrrolidin-1-yl]-1H-benzimidazol-2-amine is CN(C)c1nc2ccc(N3CCC(Oc4ccc(OC(F)(F)F)cc4)C3)cc2[nH]1.
What is the InChIKey of N,N-dimethyl-6-[3-[4-(trifluoromethoxy)phenoxy]pyrrolidin-1-yl]-1H-benzimidazol-2-amine?
The InChIKey is LFQNQYYTXAEPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O2/c1-26(2)19-24-17-8-3-13(11-18(17)25-19)27-10-9-16(12-27)28-14-4-6-15(7-5-14)29-20(21,22)23/h3-8,11,16H,9-10,12H2,1-2H3,(H,24,25).
What are the key properties of N,N-dimethyl-6-[3-[4-(trifluoromethoxy)phenoxy]pyrrolidin-1-yl]-1H-benzimidazol-2-amine?
N,N-dimethyl-6-[3-[4-(trifluoromethoxy)phenoxy]pyrrolidin-1-yl]-1H-benzimidazol-2-amine has a molecular weight of 406.41 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-6-[3-[4-(trifluoromethoxy)phenoxy]pyrrolidin-1-yl]-1H-benzimidazol-2-amine is sourced from PubChem (CID 129228089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).