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

C28H20BrClF4N4 — CID 59134752

IUPAC4-bromo-N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-methyl-1H-benzimidazol-2-amine
SMILESCc1cc(Br)c2nc(N[C@](Cc3ccccc3)(c3cc(F)cc(C(F)(F)F)c3)c3ccc(Cl)cn3)[nH]c2c1
InChIInChI=1S/C28H20BrClF4N4/c1-16-9-22(29)25-23(10-16)36-26(37-25)38-27(14-17-5-3-2-4-6-17,24-8-7-20(30)15-35-24)18-11-19(28(32,33)34)13-21(31)12-18/h2-13,15H,14H2,1H3,(H2,36,37,38)/t27-/m1/s1
InChIKeyLDRYIMKEMHHJNG-HHHXNRCGSA-N
MW603.85 g/mol
LogP8.44
Rot. Bonds6

About 4-bromo-N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-methyl-1H-benzimidazol-2-amine

4-bromo-N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-methyl-1H-benzimidazol-2-amine (PubChem CID 59134752) has the molecular formula C28H20BrClF4N4 and a molecular weight of 603.85 g/mol. Its IUPAC name is 4-bromo-N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-methyl-1H-benzimidazol-2-amine.

Molecular Properties

Compound Name4-bromo-N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-methyl-1H-benzimidazol-2-amine
PubChem CID59134752
Molecular FormulaC28H20BrClF4N4
Molecular Weight603.85 g/mol
Exact Mass602.05
IUPAC Name4-bromo-N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-methyl-1H-benzimidazol-2-amine
SMILESCc1cc(Br)c2nc(N[C@](Cc3ccccc3)(c3cc(F)cc(C(F)(F)F)c3)c3ccc(Cl)cn3)[nH]c2c1
InChIInChI=1S/C28H20BrClF4N4/c1-16-9-22(29)25-23(10-16)36-26(37-25)38-27(14-17-5-3-2-4-6-17,24-8-7-20(30)15-35-24)18-11-19(28(32,33)34)13-21(31)12-18/h2-13,15H,14H2,1H3,(H2,36,37,38)/t27-/m1/s1
InChIKeyLDRYIMKEMHHJNG-HHHXNRCGSA-N
XLogP8.44
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.85
LogP ≤ 58.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-methyl-1H-benzimidazol-2-amine?
The IUPAC name of 4-bromo-N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-methyl-1H-benzimidazol-2-amine (CID 59134752) is 4-bromo-N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-methyl-1H-benzimidazol-2-amine.
What is the SMILES notation for 4-bromo-N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-methyl-1H-benzimidazol-2-amine?
The canonical SMILES for 4-bromo-N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-methyl-1H-benzimidazol-2-amine is Cc1cc(Br)c2nc(N[C@](Cc3ccccc3)(c3cc(F)cc(C(F)(F)F)c3)c3ccc(Cl)cn3)[nH]c2c1.
What is the InChIKey of 4-bromo-N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-methyl-1H-benzimidazol-2-amine?
The InChIKey is LDRYIMKEMHHJNG-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H20BrClF4N4/c1-16-9-22(29)25-23(10-16)36-26(37-25)38-27(14-17-5-3-2-4-6-17,24-8-7-20(30)15-35-24)18-11-19(28(32,33)34)13-21(31)12-18/h2-13,15H,14H2,1H3,(H2,36,37,38)/t27-/m1/s1.
What are the key properties of 4-bromo-N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-methyl-1H-benzimidazol-2-amine?
4-bromo-N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-methyl-1H-benzimidazol-2-amine has a molecular weight of 603.85 g/mol, XLogP of 8.44, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-methyl-1H-benzimidazol-2-amine is sourced from PubChem (CID 59134752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).