5-chloro-N-[2,6-dichloro-3-[[(3-fluorocyclobutyl)methylamino]methyl]phenyl]-1-methyl-6-[3-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-amine

C26H28Cl3F4N5 — CID 123607101

About 5-chloro-N-[2,6-dichloro-3-[[(3-fluorocyclobutyl)methylamino]methyl]phenyl]-1-methyl-6-[3-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-amine

5-chloro-N-[2,6-dichloro-3-[[(3-fluorocyclobutyl)methylamino]methyl]phenyl]-1-methyl-6-[3-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-amine (PubChem CID 123607101) has the molecular formula C26H28Cl3F4N5 and a molecular weight of 592.90 g/mol. Its IUPAC name is 5-chloro-N-[2,6-dichloro-3-[[(3-fluorocyclobutyl)methylamino]methyl]phenyl]-1-methyl-6-[3-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-amine.

Molecular Properties

• Compound Name: 5-chloro-N-[2,6-dichloro-3-[[(3-fluorocyclobutyl)methylamino]methyl]phenyl]-1-methyl-6-[3-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-amine
• PubChem CID: 123607101
• Molecular Formula: C26H28Cl3F4N5
• Molecular Weight: 592.90 g/mol
• Exact Mass: 591.13
• IUPAC Name: 5-chloro-N-[2,6-dichloro-3-[[(3-fluorocyclobutyl)methylamino]methyl]phenyl]-1-methyl-6-[3-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-amine
• SMILES: Cn1c(Nc2c(Cl)ccc(CNCC3CC(F)C3)c2Cl)nc2cc(Cl)c(N3CCCC(C(F)(F)F)C3)cc21
• InChI: InChI=1S/C26H28Cl3F4N5/c1-37-22-10-21(38-6-2-3-16(13-38)26(31,32)33)19(28)9-20(22)35-25(37)36-24-18(27)5-4-15(23(24)29)12-34-11-14-7-17(30)8-14/h4-5,9-10,14,16-17,34H,2-3,6-8,11-13H2,1H3,(H,35,36)
• InChIKey: GWWBVTBVTSWOFE-UHFFFAOYSA-N
• XLogP: 7.89
• TPSA: 45.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.90
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2,6-dichloro-3-[[(3-fluorocyclobutyl)methylamino]methyl]phenyl]-1-methyl-6-[3-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-amine?

The IUPAC name of 5-chloro-N-[2,6-dichloro-3-[[(3-fluorocyclobutyl)methylamino]methyl]phenyl]-1-methyl-6-[3-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-amine (CID 123607101) is 5-chloro-N-[2,6-dichloro-3-[[(3-fluorocyclobutyl)methylamino]methyl]phenyl]-1-methyl-6-[3-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-amine.

What is the SMILES notation for 5-chloro-N-[2,6-dichloro-3-[[(3-fluorocyclobutyl)methylamino]methyl]phenyl]-1-methyl-6-[3-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-amine?

The canonical SMILES for 5-chloro-N-[2,6-dichloro-3-[[(3-fluorocyclobutyl)methylamino]methyl]phenyl]-1-methyl-6-[3-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-amine is Cn1c(Nc2c(Cl)ccc(CNCC3CC(F)C3)c2Cl)nc2cc(Cl)c(N3CCCC(C(F)(F)F)C3)cc21.

What is the InChIKey of 5-chloro-N-[2,6-dichloro-3-[[(3-fluorocyclobutyl)methylamino]methyl]phenyl]-1-methyl-6-[3-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-amine?

The InChIKey is GWWBVTBVTSWOFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Cl3F4N5/c1-37-22-10-21(38-6-2-3-16(13-38)26(31,32)33)19(28)9-20(22)35-25(37)36-24-18(27)5-4-15(23(24)29)12-34-11-14-7-17(30)8-14/h4-5,9-10,14,16-17,34H,2-3,6-8,11-13H2,1H3,(H,35,36).

What are the key properties of 5-chloro-N-[2,6-dichloro-3-[[(3-fluorocyclobutyl)methylamino]methyl]phenyl]-1-methyl-6-[3-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-amine?

5-chloro-N-[2,6-dichloro-3-[[(3-fluorocyclobutyl)methylamino]methyl]phenyl]-1-methyl-6-[3-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-amine has a molecular weight of 592.90 g/mol, XLogP of 7.89, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[2,6-dichloro-3-[[(3-fluorocyclobutyl)methylamino]methyl]phenyl]-1-methyl-6-[3-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-amine is sourced from PubChem (CID 123607101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).