N-[[4-(3H-benzimidazol-5-yloxy)phenyl]methyl]-N-methyl-2-[3-(trifluoromethyl)phenyl]ethanamine;bis(2,2,2-trifluoroacetic acid)

C28H24F9N3O5 — CID 87305518

IUPACN-[[4-(3H-benzimidazol-5-yloxy)phenyl]methyl]-N-methyl-2-[3-(trifluoromethyl)phenyl]ethanamine;bis(2,2,2-trifluoroacetic acid)
SMILESCN(CCc1cccc(C(F)(F)F)c1)Cc1ccc(Oc2ccc3nc[nH]c3c2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C24H22F3N3O.2C2HF3O2/c1-30(12-11-17-3-2-4-19(13-17)24(25,26)27)15-18-5-7-20(8-6-18)31-21-9-10-22-23(14-21)29-16-28-22;2*3-2(4,5)1(6)7/h2-10,13-14,16H,11-12,15H2,1H3,(H,28,29);2*(H,6,7)
InChIKeyWSZRDGAKMLOLNX-UHFFFAOYSA-N
MW653.50 g/mol
LogP7.32
Rot. Bonds7

About N-[[4-(3H-benzimidazol-5-yloxy)phenyl]methyl]-N-methyl-2-[3-(trifluoromethyl)phenyl]ethanamine;bis(2,2,2-trifluoroacetic acid)

N-[[4-(3H-benzimidazol-5-yloxy)phenyl]methyl]-N-methyl-2-[3-(trifluoromethyl)phenyl]ethanamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87305518) has the molecular formula C28H24F9N3O5 and a molecular weight of 653.50 g/mol. Its IUPAC name is N-[[4-(3H-benzimidazol-5-yloxy)phenyl]methyl]-N-methyl-2-[3-(trifluoromethyl)phenyl]ethanamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-[[4-(3H-benzimidazol-5-yloxy)phenyl]methyl]-N-methyl-2-[3-(trifluoromethyl)phenyl]ethanamine;bis(2,2,2-trifluoroacetic acid)
PubChem CID87305518
Molecular FormulaC28H24F9N3O5
Molecular Weight653.50 g/mol
Exact Mass653.16
IUPAC NameN-[[4-(3H-benzimidazol-5-yloxy)phenyl]methyl]-N-methyl-2-[3-(trifluoromethyl)phenyl]ethanamine;bis(2,2,2-trifluoroacetic acid)
SMILESCN(CCc1cccc(C(F)(F)F)c1)Cc1ccc(Oc2ccc3nc[nH]c3c2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C24H22F3N3O.2C2HF3O2/c1-30(12-11-17-3-2-4-19(13-17)24(25,26)27)15-18-5-7-20(8-6-18)31-21-9-10-22-23(14-21)29-16-28-22;2*3-2(4,5)1(6)7/h2-10,13-14,16H,11-12,15H2,1H3,(H,28,29);2*(H,6,7)
InChIKeyWSZRDGAKMLOLNX-UHFFFAOYSA-N
XLogP7.32
TPSA115.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.50
LogP ≤ 57.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(3H-benzimidazol-5-yloxy)phenyl]methyl]-N-methyl-2-[3-(trifluoromethyl)phenyl]ethanamine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-[[4-(3H-benzimidazol-5-yloxy)phenyl]methyl]-N-methyl-2-[3-(trifluoromethyl)phenyl]ethanamine;bis(2,2,2-trifluoroacetic acid) (CID 87305518) is N-[[4-(3H-benzimidazol-5-yloxy)phenyl]methyl]-N-methyl-2-[3-(trifluoromethyl)phenyl]ethanamine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-[[4-(3H-benzimidazol-5-yloxy)phenyl]methyl]-N-methyl-2-[3-(trifluoromethyl)phenyl]ethanamine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-[[4-(3H-benzimidazol-5-yloxy)phenyl]methyl]-N-methyl-2-[3-(trifluoromethyl)phenyl]ethanamine;bis(2,2,2-trifluoroacetic acid) is CN(CCc1cccc(C(F)(F)F)c1)Cc1ccc(Oc2ccc3nc[nH]c3c2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[4-(3H-benzimidazol-5-yloxy)phenyl]methyl]-N-methyl-2-[3-(trifluoromethyl)phenyl]ethanamine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is WSZRDGAKMLOLNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3O.2C2HF3O2/c1-30(12-11-17-3-2-4-19(13-17)24(25,26)27)15-18-5-7-20(8-6-18)31-21-9-10-22-23(14-21)29-16-28-22;2*3-2(4,5)1(6)7/h2-10,13-14,16H,11-12,15H2,1H3,(H,28,29);2*(H,6,7).
What are the key properties of N-[[4-(3H-benzimidazol-5-yloxy)phenyl]methyl]-N-methyl-2-[3-(trifluoromethyl)phenyl]ethanamine;bis(2,2,2-trifluoroacetic acid)?
N-[[4-(3H-benzimidazol-5-yloxy)phenyl]methyl]-N-methyl-2-[3-(trifluoromethyl)phenyl]ethanamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 653.50 g/mol, XLogP of 7.32, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3H-benzimidazol-5-yloxy)phenyl]methyl]-N-methyl-2-[3-(trifluoromethyl)phenyl]ethanamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87305518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).