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

C27H17ClF6N4 — CID 16744916

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

N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,6-difluoro-1H-benzimidazol-2-amine (PubChem CID 16744916) has the molecular formula C27H17ClF6N4 and a molecular weight of 546.90 g/mol. Its IUPAC name is N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,6-difluoro-1H-benzimidazol-2-amine.

Molecular Properties

• Compound Name: N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,6-difluoro-1H-benzimidazol-2-amine
• PubChem CID: 16744916
• Molecular Formula: C27H17ClF6N4
• Molecular Weight: 546.90 g/mol
• Exact Mass: 546.10
• IUPAC Name: N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,6-difluoro-1H-benzimidazol-2-amine
• SMILES: Fc1cc(C(F)(F)F)cc(C(Cc2ccccc2)(Nc2nc3c(F)cc(F)cc3[nH]2)c2ccc(Cl)cn2)c1
• InChI: InChI=1S/C27H17ClF6N4/c28-18-6-7-23(35-14-18)26(13-15-4-2-1-3-5-15,16-8-17(27(32,33)34)10-19(29)9-16)38-25-36-22-12-20(30)11-21(31)24(22)37-25/h1-12,14H,13H2,(H2,36,37,38)
• InChIKey: XOYUENUQGCARMN-UHFFFAOYSA-N
• XLogP: 7.65
• TPSA: 53.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.90
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,6-difluoro-1H-benzimidazol-2-amine?

The IUPAC name of N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,6-difluoro-1H-benzimidazol-2-amine (CID 16744916) is N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,6-difluoro-1H-benzimidazol-2-amine.

What is the SMILES notation for N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,6-difluoro-1H-benzimidazol-2-amine?

The canonical SMILES for N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,6-difluoro-1H-benzimidazol-2-amine is Fc1cc(C(F)(F)F)cc(C(Cc2ccccc2)(Nc2nc3c(F)cc(F)cc3[nH]2)c2ccc(Cl)cn2)c1.

What is the InChIKey of N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,6-difluoro-1H-benzimidazol-2-amine?

The InChIKey is XOYUENUQGCARMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17ClF6N4/c28-18-6-7-23(35-14-18)26(13-15-4-2-1-3-5-15,16-8-17(27(32,33)34)10-19(29)9-16)38-25-36-22-12-20(30)11-21(31)24(22)37-25/h1-12,14H,13H2,(H2,36,37,38).

What are the key properties of N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,6-difluoro-1H-benzimidazol-2-amine?

N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,6-difluoro-1H-benzimidazol-2-amine has a molecular weight of 546.90 g/mol, XLogP of 7.65, 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]-4,6-difluoro-1H-benzimidazol-2-amine is sourced from PubChem (CID 16744916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).