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

C28H20Cl2F4N4 — CID 16743067

IUPAC5-chloro-N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-methyl-1H-benzimidazol-2-amine
SMILESCc1cc2[nH]c(N[C@](Cc3ccccc3)(c3cc(F)cc(C(F)(F)F)c3)c3ccc(Cl)cn3)nc2cc1Cl
InChIInChI=1S/C28H20Cl2F4N4/c1-16-9-23-24(13-22(16)30)37-26(36-23)38-27(14-17-5-3-2-4-6-17,25-8-7-20(29)15-35-25)18-10-19(28(32,33)34)12-21(31)11-18/h2-13,15H,14H2,1H3,(H2,36,37,38)/t27-/m1/s1
InChIKeyVQENANWDDXXHOT-HHHXNRCGSA-N
MW559.39 g/mol
LogP8.33
Rot. Bonds6

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

5-chloro-N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-methyl-1H-benzimidazol-2-amine (PubChem CID 16743067) has the molecular formula C28H20Cl2F4N4 and a molecular weight of 559.39 g/mol. Its IUPAC name is 5-chloro-N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-methyl-1H-benzimidazol-2-amine.

Molecular Properties

Compound Name5-chloro-N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-methyl-1H-benzimidazol-2-amine
PubChem CID16743067
Molecular FormulaC28H20Cl2F4N4
Molecular Weight559.39 g/mol
Exact Mass558.10
IUPAC Name5-chloro-N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-methyl-1H-benzimidazol-2-amine
SMILESCc1cc2[nH]c(N[C@](Cc3ccccc3)(c3cc(F)cc(C(F)(F)F)c3)c3ccc(Cl)cn3)nc2cc1Cl
InChIInChI=1S/C28H20Cl2F4N4/c1-16-9-23-24(13-22(16)30)37-26(36-23)38-27(14-17-5-3-2-4-6-17,25-8-7-20(29)15-35-25)18-10-19(28(32,33)34)12-21(31)11-18/h2-13,15H,14H2,1H3,(H2,36,37,38)/t27-/m1/s1
InChIKeyVQENANWDDXXHOT-HHHXNRCGSA-N
XLogP8.33
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.39
LogP ≤ 58.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-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 5-chloro-N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-methyl-1H-benzimidazol-2-amine (CID 16743067) is 5-chloro-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 5-chloro-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 5-chloro-N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-methyl-1H-benzimidazol-2-amine is Cc1cc2[nH]c(N[C@](Cc3ccccc3)(c3cc(F)cc(C(F)(F)F)c3)c3ccc(Cl)cn3)nc2cc1Cl.
What is the InChIKey of 5-chloro-N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-methyl-1H-benzimidazol-2-amine?
The InChIKey is VQENANWDDXXHOT-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H20Cl2F4N4/c1-16-9-23-24(13-22(16)30)37-26(36-23)38-27(14-17-5-3-2-4-6-17,25-8-7-20(29)15-35-25)18-10-19(28(32,33)34)12-21(31)11-18/h2-13,15H,14H2,1H3,(H2,36,37,38)/t27-/m1/s1.
What are the key properties of 5-chloro-N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-methyl-1H-benzimidazol-2-amine?
5-chloro-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 559.39 g/mol, XLogP of 8.33, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-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 16743067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).