N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-2-(5-fluoro-1H-indol-3-yl)ethanamine;2,2,2-trifluoroacetic acid

C32H26F4N4O2 — CID 44524244

IUPACN-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-2-(5-fluoro-1H-indol-3-yl)ethanamine;2,2,2-trifluoroacetic acid
SMILESFc1ccc2[nH]cc(CCNCc3ccc(-c4cccc(-c5nc6ccccc6[nH]5)c4)cc3)c2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H25FN4.C2HF3O2/c31-25-12-13-27-26(17-25)24(19-33-27)14-15-32-18-20-8-10-21(11-9-20)22-4-3-5-23(16-22)30-34-28-6-1-2-7-29(28)35-30;3-2(4,5)1(6)7/h1-13,16-17,19,32-33H,14-15,18H2,(H,34,35);(H,6,7)
InChIKeyLMMSFPDYJCEWKQ-UHFFFAOYSA-N
MW574.58 g/mol
LogP7.48
Rot. Bonds7

About N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-2-(5-fluoro-1H-indol-3-yl)ethanamine;2,2,2-trifluoroacetic acid

N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-2-(5-fluoro-1H-indol-3-yl)ethanamine;2,2,2-trifluoroacetic acid (PubChem CID 44524244) has the molecular formula C32H26F4N4O2 and a molecular weight of 574.58 g/mol. Its IUPAC name is N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-2-(5-fluoro-1H-indol-3-yl)ethanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-2-(5-fluoro-1H-indol-3-yl)ethanamine;2,2,2-trifluoroacetic acid
PubChem CID44524244
Molecular FormulaC32H26F4N4O2
Molecular Weight574.58 g/mol
Exact Mass574.20
IUPAC NameN-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-2-(5-fluoro-1H-indol-3-yl)ethanamine;2,2,2-trifluoroacetic acid
SMILESFc1ccc2[nH]cc(CCNCc3ccc(-c4cccc(-c5nc6ccccc6[nH]5)c4)cc3)c2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H25FN4.C2HF3O2/c31-25-12-13-27-26(17-25)24(19-33-27)14-15-32-18-20-8-10-21(11-9-20)22-4-3-5-23(16-22)30-34-28-6-1-2-7-29(28)35-30;3-2(4,5)1(6)7/h1-13,16-17,19,32-33H,14-15,18H2,(H,34,35);(H,6,7)
InChIKeyLMMSFPDYJCEWKQ-UHFFFAOYSA-N
XLogP7.48
TPSA93.80 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.58
LogP ≤ 57.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-(1H-1,3-benzodiazol-1-yl)-2-fluorophenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)-4-phenylbutanamide
CID 23646216
N-[4-(1H-1,3-benzodiazol-1-yl)phenyl]-2-[(5-carbamimidoyl-1H-indol-3-yl)methyl]-3-phenylpropanamide
CID 23646224
N-[4-(1H-1,3-benzodiazol-1-yl)phenyl]-3-(5-carbamimidoyl-1H-indol-3-yl)-4-phenylbutanamide
CID 23646225
(3S)-1,1-dibutyl-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole;oxalic acid
CID 54586681
(3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1,1-diphenyl-2,3,4,9-tetrahydropyrido[3,4-b]indole
CID 71452298
[3-[4-(4-fluorophenyl)-5-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-2-yl]phenyl]methanamine
CID 137648385
1-(2,4-Difluoro-phenyl)-3-[(R)-2-(1H-indol-3-yl)-1-(4-phenyl-1H-imidazol-2-yl)-ethyl]-urea
CID 10411795
N-[(R)-2-(1H-Indol-3-yl)-1-(4-phenyl-1H-imidazol-2-yl)-ethyl]-benzamidine
CID 44385652
4-{cis-4-[4-(1H-Indol-3-yl)cyclohexyl]-piperazin-1-yl}-2-(trifluoromethyl)-1H-benzimidazole
CID 44568358
6-fluoro-4-[4-[(1R)-1-(6-fluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]quinoline
CID 138664221
6-fluoro-2-[(7-fluoro-1H-indol-3-yl)methyl]-1H-benzimidazole
CID 154626614
2,4-Difluoro-N-[(R)-2-(1H-indol-3-yl)-1-(4-phenyl-1H-imidazol-2-yl)-ethyl]-benzamidine
CID 10210016

Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-2-(5-fluoro-1H-indol-3-yl)ethanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-2-(5-fluoro-1H-indol-3-yl)ethanamine;2,2,2-trifluoroacetic acid (CID 44524244) is N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-2-(5-fluoro-1H-indol-3-yl)ethanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-2-(5-fluoro-1H-indol-3-yl)ethanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-2-(5-fluoro-1H-indol-3-yl)ethanamine;2,2,2-trifluoroacetic acid is Fc1ccc2[nH]cc(CCNCc3ccc(-c4cccc(-c5nc6ccccc6[nH]5)c4)cc3)c2c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-2-(5-fluoro-1H-indol-3-yl)ethanamine;2,2,2-trifluoroacetic acid?
The InChIKey is LMMSFPDYJCEWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25FN4.C2HF3O2/c31-25-12-13-27-26(17-25)24(19-33-27)14-15-32-18-20-8-10-21(11-9-20)22-4-3-5-23(16-22)30-34-28-6-1-2-7-29(28)35-30;3-2(4,5)1(6)7/h1-13,16-17,19,32-33H,14-15,18H2,(H,34,35);(H,6,7).
What are the key properties of N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-2-(5-fluoro-1H-indol-3-yl)ethanamine;2,2,2-trifluoroacetic acid?
N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-2-(5-fluoro-1H-indol-3-yl)ethanamine;2,2,2-trifluoroacetic acid has a molecular weight of 574.58 g/mol, XLogP of 7.48, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-2-(5-fluoro-1H-indol-3-yl)ethanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44524244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).