N-[5-[(tert-butylsulfanylamino)methyl]-2-(trifluoromethyl)phenyl]-5-chloro-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-amine

C26H30ClF6N5S — CID 123587842

About N-[5-[(tert-butylsulfanylamino)methyl]-2-(trifluoromethyl)phenyl]-5-chloro-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-amine

N-[5-[(tert-butylsulfanylamino)methyl]-2-(trifluoromethyl)phenyl]-5-chloro-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-amine (PubChem CID 123587842) has the molecular formula C26H30ClF6N5S and a molecular weight of 594.07 g/mol. Its IUPAC name is N-[5-[(tert-butylsulfanylamino)methyl]-2-(trifluoromethyl)phenyl]-5-chloro-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-amine.

Molecular Properties

• Compound Name: N-[5-[(tert-butylsulfanylamino)methyl]-2-(trifluoromethyl)phenyl]-5-chloro-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-amine
• PubChem CID: 123587842
• Molecular Formula: C26H30ClF6N5S
• Molecular Weight: 594.07 g/mol
• Exact Mass: 593.18
• IUPAC Name: N-[5-[(tert-butylsulfanylamino)methyl]-2-(trifluoromethyl)phenyl]-5-chloro-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-amine
• SMILES: Cn1c(Nc2cc(CNSC(C)(C)C)ccc2C(F)(F)F)nc2cc(Cl)c(N3CCC(C(F)(F)F)CC3)cc21
• InChI: InChI=1S/C26H30ClF6N5S/c1-24(2,3)39-34-14-15-5-6-17(26(31,32)33)19(11-15)35-23-36-20-12-18(27)21(13-22(20)37(23)4)38-9-7-16(8-10-38)25(28,29)30/h5-6,11-13,16,34H,7-10,14H2,1-4H3,(H,35,36)
• InChIKey: UXAZYTRCFVPMMH-UHFFFAOYSA-N
• XLogP: 8.30
• TPSA: 45.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.07
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[(tert-butylsulfanylamino)methyl]-2-(trifluoromethyl)phenyl]-5-chloro-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-amine?

The IUPAC name of N-[5-[(tert-butylsulfanylamino)methyl]-2-(trifluoromethyl)phenyl]-5-chloro-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-amine (CID 123587842) is N-[5-[(tert-butylsulfanylamino)methyl]-2-(trifluoromethyl)phenyl]-5-chloro-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-amine.

What is the SMILES notation for N-[5-[(tert-butylsulfanylamino)methyl]-2-(trifluoromethyl)phenyl]-5-chloro-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-amine?

The canonical SMILES for N-[5-[(tert-butylsulfanylamino)methyl]-2-(trifluoromethyl)phenyl]-5-chloro-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-amine is Cn1c(Nc2cc(CNSC(C)(C)C)ccc2C(F)(F)F)nc2cc(Cl)c(N3CCC(C(F)(F)F)CC3)cc21.

What is the InChIKey of N-[5-[(tert-butylsulfanylamino)methyl]-2-(trifluoromethyl)phenyl]-5-chloro-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-amine?

The InChIKey is UXAZYTRCFVPMMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClF6N5S/c1-24(2,3)39-34-14-15-5-6-17(26(31,32)33)19(11-15)35-23-36-20-12-18(27)21(13-22(20)37(23)4)38-9-7-16(8-10-38)25(28,29)30/h5-6,11-13,16,34H,7-10,14H2,1-4H3,(H,35,36).

What are the key properties of N-[5-[(tert-butylsulfanylamino)methyl]-2-(trifluoromethyl)phenyl]-5-chloro-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-amine?

N-[5-[(tert-butylsulfanylamino)methyl]-2-(trifluoromethyl)phenyl]-5-chloro-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-amine has a molecular weight of 594.07 g/mol, XLogP of 8.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(tert-butylsulfanylamino)methyl]-2-(trifluoromethyl)phenyl]-5-chloro-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-amine is sourced from PubChem (CID 123587842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).