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

C28H21ClF4N4 — CID 16742758

IUPACN-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-methyl-1H-benzimidazol-2-amine
SMILESCc1ccc2nc(N[C@](Cc3ccccc3)(c3cc(F)cc(C(F)(F)F)c3)c3ccc(Cl)cn3)[nH]c2c1
InChIInChI=1S/C28H21ClF4N4/c1-17-7-9-23-24(11-17)36-26(35-23)37-27(15-18-5-3-2-4-6-18,25-10-8-21(29)16-34-25)19-12-20(28(31,32)33)14-22(30)13-19/h2-14,16H,15H2,1H3,(H2,35,36,37)/t27-/m1/s1
InChIKeyOFNBNWJQLXTWHH-HHHXNRCGSA-N
MW524.95 g/mol
LogP7.68
Rot. Bonds6

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

N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-methyl-1H-benzimidazol-2-amine (PubChem CID 16742758) has the molecular formula C28H21ClF4N4 and a molecular weight of 524.95 g/mol. Its IUPAC name is N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-methyl-1H-benzimidazol-2-amine.

Molecular Properties

Compound NameN-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-methyl-1H-benzimidazol-2-amine
PubChem CID16742758
Molecular FormulaC28H21ClF4N4
Molecular Weight524.95 g/mol
Exact Mass524.14
IUPAC NameN-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-methyl-1H-benzimidazol-2-amine
SMILESCc1ccc2nc(N[C@](Cc3ccccc3)(c3cc(F)cc(C(F)(F)F)c3)c3ccc(Cl)cn3)[nH]c2c1
InChIInChI=1S/C28H21ClF4N4/c1-17-7-9-23-24(11-17)36-26(35-23)37-27(15-18-5-3-2-4-6-18,25-10-8-21(29)16-34-25)19-12-20(28(31,32)33)14-22(30)13-19/h2-14,16H,15H2,1H3,(H2,35,36,37)/t27-/m1/s1
InChIKeyOFNBNWJQLXTWHH-HHHXNRCGSA-N
XLogP7.68
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.95
LogP ≤ 57.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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 N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-methyl-1H-benzimidazol-2-amine (CID 16742758) is 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 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 N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-methyl-1H-benzimidazol-2-amine is Cc1ccc2nc(N[C@](Cc3ccccc3)(c3cc(F)cc(C(F)(F)F)c3)c3ccc(Cl)cn3)[nH]c2c1.
What is the InChIKey of N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-methyl-1H-benzimidazol-2-amine?
The InChIKey is OFNBNWJQLXTWHH-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H21ClF4N4/c1-17-7-9-23-24(11-17)36-26(35-23)37-27(15-18-5-3-2-4-6-18,25-10-8-21(29)16-34-25)19-12-20(28(31,32)33)14-22(30)13-19/h2-14,16H,15H2,1H3,(H2,35,36,37)/t27-/m1/s1.
What are the key properties of N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-methyl-1H-benzimidazol-2-amine?
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 524.95 g/mol, XLogP of 7.68, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 16742758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).