6-bromo-N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-1H-benzimidazol-2-amine

C27H18BrClF4N4 — CID 73318598

IUPAC6-bromo-N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-1H-benzimidazol-2-amine
SMILESFc1cc(C(F)(F)F)cc(C(Cc2ccccc2)(Nc2nc3ccc(Br)cc3[nH]2)c2ccc(Cl)cn2)c1
InChIInChI=1S/C27H18BrClF4N4/c28-19-6-8-22-23(13-19)36-25(35-22)37-26(14-16-4-2-1-3-5-16,24-9-7-20(29)15-34-24)17-10-18(27(31,32)33)12-21(30)11-17/h1-13,15H,14H2,(H2,35,36,37)
InChIKeyFDTPGLFJEGUHFT-UHFFFAOYSA-N
MW589.82 g/mol
LogP8.13
Rot. Bonds6

About 6-bromo-N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-1H-benzimidazol-2-amine

6-bromo-N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-1H-benzimidazol-2-amine (PubChem CID 73318598) has the molecular formula C27H18BrClF4N4 and a molecular weight of 589.82 g/mol. Its IUPAC name is 6-bromo-N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-1H-benzimidazol-2-amine.

Molecular Properties

Compound Name6-bromo-N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-1H-benzimidazol-2-amine
PubChem CID73318598
Molecular FormulaC27H18BrClF4N4
Molecular Weight589.82 g/mol
Exact Mass588.03
IUPAC Name6-bromo-N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-1H-benzimidazol-2-amine
SMILESFc1cc(C(F)(F)F)cc(C(Cc2ccccc2)(Nc2nc3ccc(Br)cc3[nH]2)c2ccc(Cl)cn2)c1
InChIInChI=1S/C27H18BrClF4N4/c28-19-6-8-22-23(13-19)36-25(35-22)37-26(14-16-4-2-1-3-5-16,24-9-7-20(29)15-34-24)17-10-18(27(31,32)33)12-21(30)11-17/h1-13,15H,14H2,(H2,35,36,37)
InChIKeyFDTPGLFJEGUHFT-UHFFFAOYSA-N
XLogP8.13
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.82
LogP ≤ 58.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

7AH7G4DT2X
CID 56948407
(R)-2-(4-(3-bromopyridin-2-yl)-2-methylpiperazin-1-yl)-6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzo[d]imidazole
CID 11519795
6-Bromo-2-[4-(3-trifluoromethylpyridin-2-yl)piperazin-1-yl]-1H-benzoimidazole
CID 11597064
(R)-2-(4-(3-bromopyridin-2-yl)-3-methylpiperazin-1-yl)-6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzo[d]imidazole
CID 11621116
(S)-2-(4-(3-bromopyridin-2-yl)-3-methylpiperazin-1-yl)-6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzo[d]imidazole
CID 11713897
(S)-2-(4-(3-bromopyridin-2-yl)-2-methylpiperazin-1-yl)-6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzo[d]imidazole
CID 11721124
N-(1-(5-chloropyridin-2-yl)-1-(3-fluoro-5-(trifluoromethyl)phenyl)-2-phenylethyl)-1H-benzo[d]imidazol-2-amine
CID 16743759
2-[(2R)-4-(5-bromo-3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazole
CID 11498102
5-chloro-6-[(3R)-4-[4-(4-fluorophenyl)-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3-methylpiperazin-1-yl]pyridin-3-amine
CID 11634799
2-[(2R)-4-(3-chloro-5-ethenyl-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazole
CID 44412289
6-Bromo-1-[(3-chloro-4-fluorophenyl)methyl]-2-piperazin-1-ylbenzimidazole
CID 145967208
5-bromo-2-(4-phenyl-2-pyridyl)-1H-benzimidazole
CID 118723078

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-1H-benzimidazol-2-amine?
The IUPAC name of 6-bromo-N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-1H-benzimidazol-2-amine (CID 73318598) is 6-bromo-N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-1H-benzimidazol-2-amine.
What is the SMILES notation for 6-bromo-N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-1H-benzimidazol-2-amine?
The canonical SMILES for 6-bromo-N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-1H-benzimidazol-2-amine is Fc1cc(C(F)(F)F)cc(C(Cc2ccccc2)(Nc2nc3ccc(Br)cc3[nH]2)c2ccc(Cl)cn2)c1.
What is the InChIKey of 6-bromo-N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-1H-benzimidazol-2-amine?
The InChIKey is FDTPGLFJEGUHFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18BrClF4N4/c28-19-6-8-22-23(13-19)36-25(35-22)37-26(14-16-4-2-1-3-5-16,24-9-7-20(29)15-34-24)17-10-18(27(31,32)33)12-21(30)11-17/h1-13,15H,14H2,(H2,35,36,37).
What are the key properties of 6-bromo-N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-1H-benzimidazol-2-amine?
6-bromo-N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-1H-benzimidazol-2-amine has a molecular weight of 589.82 g/mol, XLogP of 8.13, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-1H-benzimidazol-2-amine is sourced from PubChem (CID 73318598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).