(1S)-1-(1H-benzimidazol-2-yl)-2-(4-phenylmethoxyphenyl)ethanamine;2,2,2-trifluoroacetic acid

C24H22F3N3O3 — CID 171925772

IUPAC(1S)-1-(1H-benzimidazol-2-yl)-2-(4-phenylmethoxyphenyl)ethanamine;2,2,2-trifluoroacetic acid
SMILESN[C@@H](Cc1ccc(OCc2ccccc2)cc1)c1nc2ccccc2[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H21N3O.C2HF3O2/c23-19(22-24-20-8-4-5-9-21(20)25-22)14-16-10-12-18(13-11-16)26-15-17-6-2-1-3-7-17;3-2(4,5)1(6)7/h1-13,19H,14-15,23H2,(H,24,25);(H,6,7)/t19-;/m0./s1
InChIKeyWELPJOVTQYTJIB-FYZYNONXSA-N
MW457.45 g/mol
LogP5.02
Rot. Bonds6

About (1S)-1-(1H-benzimidazol-2-yl)-2-(4-phenylmethoxyphenyl)ethanamine;2,2,2-trifluoroacetic acid

(1S)-1-(1H-benzimidazol-2-yl)-2-(4-phenylmethoxyphenyl)ethanamine;2,2,2-trifluoroacetic acid (PubChem CID 171925772) has the molecular formula C24H22F3N3O3 and a molecular weight of 457.45 g/mol. Its IUPAC name is (1S)-1-(1H-benzimidazol-2-yl)-2-(4-phenylmethoxyphenyl)ethanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1S)-1-(1H-benzimidazol-2-yl)-2-(4-phenylmethoxyphenyl)ethanamine;2,2,2-trifluoroacetic acid
PubChem CID171925772
Molecular FormulaC24H22F3N3O3
Molecular Weight457.45 g/mol
Exact Mass457.16
IUPAC Name(1S)-1-(1H-benzimidazol-2-yl)-2-(4-phenylmethoxyphenyl)ethanamine;2,2,2-trifluoroacetic acid
SMILESN[C@@H](Cc1ccc(OCc2ccccc2)cc1)c1nc2ccccc2[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H21N3O.C2HF3O2/c23-19(22-24-20-8-4-5-9-21(20)25-22)14-16-10-12-18(13-11-16)26-15-17-6-2-1-3-7-17;3-2(4,5)1(6)7/h1-13,19H,14-15,23H2,(H,24,25);(H,6,7)/t19-;/m0./s1
InChIKeyWELPJOVTQYTJIB-FYZYNONXSA-N
XLogP5.02
TPSA101.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.45
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[1-(1H-benzimidazol-2-yl)-2-(4-phenylmethoxyphenyl)ethyl]carbamate
CID 77225957
5-[4-[(2S)-2-amino-2-(1H-benzimidazol-2-yl)ethyl]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one;bis(2,2,2-trifluoroacetic acid)
CID 161452304
3-[[2-[(1R)-1-amino-2-(4-phenylmethoxyphenyl)ethyl]-3H-benzimidazol-5-yl]oxy]-N,N-diethylpropan-1-amine
CID 10140213
3-[[2-[1-amino-2-(4-phenylmethoxyphenyl)ethyl]-3H-benzimidazol-5-yl]oxy]-N,N-diethylpropan-1-amine
CID 23546167
1H-benzimidazol-2-yl-(4-phenylmethoxyphenyl)methanone
CID 13162273
(1R)-2-(4-methoxyphenyl)-1-(6-pyridin-4-yl-1H-benzimidazol-2-yl)ethanamine;bis(2,2,2-trifluoroacetic acid)
CID 117074664
N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-[(4-fluorophenyl)methoxy]benzamide
CID 4969011
2-(4-phenylmethoxyphenyl)-1H-benzimidazole
CID 159450012
5-[4-[(2S)-2-amino-2-(1H-benzimidazol-2-yl)ethyl]-2-bromophenyl]-2-tert-butyl-1,1-dioxo-1,2-thiazolidin-3-one;bis(2,2,2-trifluoroacetic acid)
CID 87906823
2-(1,3-diphenylpropan-2-yl)-1H-benzimidazole
CID 139651881
N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-(4-bromophenyl)acetamide
CID 4877413
N-[1-(1H-benzimidazol-2-yl)ethyl]-3-phenylmethoxybenzamide
CID 60592481

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(1H-benzimidazol-2-yl)-2-(4-phenylmethoxyphenyl)ethanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of (1S)-1-(1H-benzimidazol-2-yl)-2-(4-phenylmethoxyphenyl)ethanamine;2,2,2-trifluoroacetic acid (CID 171925772) is (1S)-1-(1H-benzimidazol-2-yl)-2-(4-phenylmethoxyphenyl)ethanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1S)-1-(1H-benzimidazol-2-yl)-2-(4-phenylmethoxyphenyl)ethanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1S)-1-(1H-benzimidazol-2-yl)-2-(4-phenylmethoxyphenyl)ethanamine;2,2,2-trifluoroacetic acid is N[C@@H](Cc1ccc(OCc2ccccc2)cc1)c1nc2ccccc2[nH]1.O=C(O)C(F)(F)F.
What is the InChIKey of (1S)-1-(1H-benzimidazol-2-yl)-2-(4-phenylmethoxyphenyl)ethanamine;2,2,2-trifluoroacetic acid?
The InChIKey is WELPJOVTQYTJIB-FYZYNONXSA-N. The full InChI is InChI=1S/C22H21N3O.C2HF3O2/c23-19(22-24-20-8-4-5-9-21(20)25-22)14-16-10-12-18(13-11-16)26-15-17-6-2-1-3-7-17;3-2(4,5)1(6)7/h1-13,19H,14-15,23H2,(H,24,25);(H,6,7)/t19-;/m0./s1.
What are the key properties of (1S)-1-(1H-benzimidazol-2-yl)-2-(4-phenylmethoxyphenyl)ethanamine;2,2,2-trifluoroacetic acid?
(1S)-1-(1H-benzimidazol-2-yl)-2-(4-phenylmethoxyphenyl)ethanamine;2,2,2-trifluoroacetic acid has a molecular weight of 457.45 g/mol, XLogP of 5.02, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(1H-benzimidazol-2-yl)-2-(4-phenylmethoxyphenyl)ethanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171925772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).