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

C29H17ClF10N4 — CID 16743066

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

N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,5-bis(trifluoromethyl)-1H-benzimidazol-2-amine (PubChem CID 16743066) has the molecular formula C29H17ClF10N4 and a molecular weight of 646.92 g/mol. Its IUPAC name is N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,5-bis(trifluoromethyl)-1H-benzimidazol-2-amine.

Molecular Properties

• Compound Name: N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,5-bis(trifluoromethyl)-1H-benzimidazol-2-amine
• PubChem CID: 16743066
• Molecular Formula: C29H17ClF10N4
• Molecular Weight: 646.92 g/mol
• Exact Mass: 646.10
• IUPAC Name: N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,5-bis(trifluoromethyl)-1H-benzimidazol-2-amine
• SMILES: Fc1cc(C(F)(F)F)cc([C@@](Cc2ccccc2)(Nc2nc3c(C(F)(F)F)c(C(F)(F)F)ccc3[nH]2)c2ccc(Cl)cn2)c1
• InChI: InChI=1S/C29H17ClF10N4/c30-18-6-9-22(41-14-18)26(13-15-4-2-1-3-5-15,16-10-17(27(32,33)34)12-19(31)11-16)44-25-42-21-8-7-20(28(35,36)37)23(24(21)43-25)29(38,39)40/h1-12,14H,13H2,(H2,42,43,44)/t26-/m1/s1
• InChIKey: LANOWPFVYUNOGX-AREMUKBSSA-N
• XLogP: 9.41
• TPSA: 53.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.92
LogP ≤ 5	9.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,5-bis(trifluoromethyl)-1H-benzimidazol-2-amine?

The IUPAC name of N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,5-bis(trifluoromethyl)-1H-benzimidazol-2-amine (CID 16743066) is N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,5-bis(trifluoromethyl)-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]-4,5-bis(trifluoromethyl)-1H-benzimidazol-2-amine?

The canonical SMILES for N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,5-bis(trifluoromethyl)-1H-benzimidazol-2-amine is Fc1cc(C(F)(F)F)cc([C@@](Cc2ccccc2)(Nc2nc3c(C(F)(F)F)c(C(F)(F)F)ccc3[nH]2)c2ccc(Cl)cn2)c1.

What is the InChIKey of N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,5-bis(trifluoromethyl)-1H-benzimidazol-2-amine?

The InChIKey is LANOWPFVYUNOGX-AREMUKBSSA-N. The full InChI is InChI=1S/C29H17ClF10N4/c30-18-6-9-22(41-14-18)26(13-15-4-2-1-3-5-15,16-10-17(27(32,33)34)12-19(31)11-16)44-25-42-21-8-7-20(28(35,36)37)23(24(21)43-25)29(38,39)40/h1-12,14H,13H2,(H2,42,43,44)/t26-/m1/s1.

What are the key properties of N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,5-bis(trifluoromethyl)-1H-benzimidazol-2-amine?

N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,5-bis(trifluoromethyl)-1H-benzimidazol-2-amine has a molecular weight of 646.92 g/mol, XLogP of 9.41, 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]-4,5-bis(trifluoromethyl)-1H-benzimidazol-2-amine is sourced from PubChem (CID 16743066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).