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

C28H20ClF5N4 — CID 59134591

IUPACN-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-5-fluoro-4-methyl-1H-benzimidazol-2-amine
SMILESCc1c(F)ccc2[nH]c(NC(Cc3ccccc3)(c3cc(F)cc(C(F)(F)F)c3)c3ccc(Cl)cn3)nc12
InChIInChI=1S/C28H20ClF5N4/c1-16-22(31)8-9-23-25(16)37-26(36-23)38-27(14-17-5-3-2-4-6-17,24-10-7-20(29)15-35-24)18-11-19(28(32,33)34)13-21(30)12-18/h2-13,15H,14H2,1H3,(H2,36,37,38)
InChIKeyOUIQQUZPUMTKKJ-UHFFFAOYSA-N
MW542.94 g/mol
LogP7.82
Rot. Bonds6

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

N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-5-fluoro-4-methyl-1H-benzimidazol-2-amine (PubChem CID 59134591) has the molecular formula C28H20ClF5N4 and a molecular weight of 542.94 g/mol. Its IUPAC name is N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-5-fluoro-4-methyl-1H-benzimidazol-2-amine.

Molecular Properties

Compound NameN-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-5-fluoro-4-methyl-1H-benzimidazol-2-amine
PubChem CID59134591
Molecular FormulaC28H20ClF5N4
Molecular Weight542.94 g/mol
Exact Mass542.13
IUPAC NameN-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-5-fluoro-4-methyl-1H-benzimidazol-2-amine
SMILESCc1c(F)ccc2[nH]c(NC(Cc3ccccc3)(c3cc(F)cc(C(F)(F)F)c3)c3ccc(Cl)cn3)nc12
InChIInChI=1S/C28H20ClF5N4/c1-16-22(31)8-9-23-25(16)37-26(36-23)38-27(14-17-5-3-2-4-6-17,24-10-7-20(29)15-35-24)18-11-19(28(32,33)34)13-21(30)12-18/h2-13,15H,14H2,1H3,(H2,36,37,38)
InChIKeyOUIQQUZPUMTKKJ-UHFFFAOYSA-N
XLogP7.82
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.94
LogP ≤ 57.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-5-fluoro-4-methyl-1H-benzimidazol-2-amine?
The IUPAC name of N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-5-fluoro-4-methyl-1H-benzimidazol-2-amine (CID 59134591) is N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-5-fluoro-4-methyl-1H-benzimidazol-2-amine.
What is the SMILES notation for N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-5-fluoro-4-methyl-1H-benzimidazol-2-amine?
The canonical SMILES for N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-5-fluoro-4-methyl-1H-benzimidazol-2-amine is Cc1c(F)ccc2[nH]c(NC(Cc3ccccc3)(c3cc(F)cc(C(F)(F)F)c3)c3ccc(Cl)cn3)nc12.
What is the InChIKey of N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-5-fluoro-4-methyl-1H-benzimidazol-2-amine?
The InChIKey is OUIQQUZPUMTKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClF5N4/c1-16-22(31)8-9-23-25(16)37-26(36-23)38-27(14-17-5-3-2-4-6-17,24-10-7-20(29)15-35-24)18-11-19(28(32,33)34)13-21(30)12-18/h2-13,15H,14H2,1H3,(H2,36,37,38).
What are the key properties of N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-5-fluoro-4-methyl-1H-benzimidazol-2-amine?
N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-5-fluoro-4-methyl-1H-benzimidazol-2-amine has a molecular weight of 542.94 g/mol, XLogP of 7.82, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-5-fluoro-4-methyl-1H-benzimidazol-2-amine is sourced from PubChem (CID 59134591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).