N-[[2,4-dichloro-3-[[5-chloro-1-methyl-6-[3-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-yl]amino]phenyl]methyl]-3-iodocyclobutane-1-carboxamide

C26H26Cl3F3IN5O — CID 162561004

About N-[[2,4-dichloro-3-[[5-chloro-1-methyl-6-[3-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-yl]amino]phenyl]methyl]-3-iodocyclobutane-1-carboxamide

N-[[2,4-dichloro-3-[[5-chloro-1-methyl-6-[3-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-yl]amino]phenyl]methyl]-3-iodocyclobutane-1-carboxamide (PubChem CID 162561004) has the molecular formula C26H26Cl3F3IN5O and a molecular weight of 714.78 g/mol. Its IUPAC name is N-[[2,4-dichloro-3-[[5-chloro-1-methyl-6-[3-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-yl]amino]phenyl]methyl]-3-iodocyclobutane-1-carboxamide.

Molecular Properties

• Compound Name: N-[[2,4-dichloro-3-[[5-chloro-1-methyl-6-[3-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-yl]amino]phenyl]methyl]-3-iodocyclobutane-1-carboxamide
• PubChem CID: 162561004
• Molecular Formula: C26H26Cl3F3IN5O
• Molecular Weight: 714.78 g/mol
• Exact Mass: 713.02
• IUPAC Name: N-[[2,4-dichloro-3-[[5-chloro-1-methyl-6-[3-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-yl]amino]phenyl]methyl]-3-iodocyclobutane-1-carboxamide
• SMILES: Cn1c(Nc2c(Cl)ccc(CNC(=O)C3CC(I)C3)c2Cl)nc2cc(Cl)c(N3CCCC(C(F)(F)F)C3)cc21
• InChI: InChI=1S/C26H26Cl3F3IN5O/c1-37-21-10-20(38-6-2-3-15(12-38)26(30,31)32)18(28)9-19(21)35-25(37)36-23-17(27)5-4-13(22(23)29)11-34-24(39)14-7-16(33)8-14/h4-5,9-10,14-16H,2-3,6-8,11-12H2,1H3,(H,34,39)(H,35,36)
• InChIKey: MOUQLUZWVVZOAQ-UHFFFAOYSA-N
• XLogP: 7.89
• TPSA: 62.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.78
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[2,4-dichloro-3-[[5-chloro-1-methyl-6-[3-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-yl]amino]phenyl]methyl]-3-iodocyclobutane-1-carboxamide?

The IUPAC name of N-[[2,4-dichloro-3-[[5-chloro-1-methyl-6-[3-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-yl]amino]phenyl]methyl]-3-iodocyclobutane-1-carboxamide (CID 162561004) is N-[[2,4-dichloro-3-[[5-chloro-1-methyl-6-[3-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-yl]amino]phenyl]methyl]-3-iodocyclobutane-1-carboxamide.

What is the SMILES notation for N-[[2,4-dichloro-3-[[5-chloro-1-methyl-6-[3-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-yl]amino]phenyl]methyl]-3-iodocyclobutane-1-carboxamide?

The canonical SMILES for N-[[2,4-dichloro-3-[[5-chloro-1-methyl-6-[3-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-yl]amino]phenyl]methyl]-3-iodocyclobutane-1-carboxamide is Cn1c(Nc2c(Cl)ccc(CNC(=O)C3CC(I)C3)c2Cl)nc2cc(Cl)c(N3CCCC(C(F)(F)F)C3)cc21.

What is the InChIKey of N-[[2,4-dichloro-3-[[5-chloro-1-methyl-6-[3-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-yl]amino]phenyl]methyl]-3-iodocyclobutane-1-carboxamide?

The InChIKey is MOUQLUZWVVZOAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl3F3IN5O/c1-37-21-10-20(38-6-2-3-15(12-38)26(30,31)32)18(28)9-19(21)35-25(37)36-23-17(27)5-4-13(22(23)29)11-34-24(39)14-7-16(33)8-14/h4-5,9-10,14-16H,2-3,6-8,11-12H2,1H3,(H,34,39)(H,35,36).

What are the key properties of N-[[2,4-dichloro-3-[[5-chloro-1-methyl-6-[3-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-yl]amino]phenyl]methyl]-3-iodocyclobutane-1-carboxamide?

N-[[2,4-dichloro-3-[[5-chloro-1-methyl-6-[3-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-yl]amino]phenyl]methyl]-3-iodocyclobutane-1-carboxamide has a molecular weight of 714.78 g/mol, XLogP of 7.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2,4-dichloro-3-[[5-chloro-1-methyl-6-[3-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-yl]amino]phenyl]methyl]-3-iodocyclobutane-1-carboxamide is sourced from PubChem (CID 162561004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).