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

C27H23Cl3F4N6O — CID 88538210

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

N-[[2,4-dichloro-3-[[5-chloro-1-methyl-6-[3-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-yl]amino]phenyl]methyl]-5-fluoropyridine-3-carboxamide (PubChem CID 88538210) has the molecular formula C27H23Cl3F4N6O and a molecular weight of 629.87 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]-5-fluoropyridine-3-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]-5-fluoropyridine-3-carboxamide
• PubChem CID: 88538210
• Molecular Formula: C27H23Cl3F4N6O
• Molecular Weight: 629.87 g/mol
• Exact Mass: 628.09
• IUPAC Name: N-[[2,4-dichloro-3-[[5-chloro-1-methyl-6-[3-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-yl]amino]phenyl]methyl]-5-fluoropyridine-3-carboxamide
• SMILES: Cn1c(Nc2c(Cl)ccc(CNC(=O)c3cncc(F)c3)c2Cl)nc2cc(Cl)c(N3CCCC(C(F)(F)F)C3)cc21
• InChI: InChI=1S/C27H23Cl3F4N6O/c1-39-22-9-21(40-6-2-3-16(13-40)27(32,33)34)19(29)8-20(22)37-26(39)38-24-18(28)5-4-14(23(24)30)11-36-25(41)15-7-17(31)12-35-10-15/h4-5,7-10,12,16H,2-3,6,11,13H2,1H3,(H,36,41)(H,37,38)
• InChIKey: BLALMONABQYXAC-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 75.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.87
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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]-5-fluoropyridine-3-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]-5-fluoropyridine-3-carboxamide (CID 88538210) is N-[[2,4-dichloro-3-[[5-chloro-1-methyl-6-[3-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-yl]amino]phenyl]methyl]-5-fluoropyridine-3-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]-5-fluoropyridine-3-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]-5-fluoropyridine-3-carboxamide is Cn1c(Nc2c(Cl)ccc(CNC(=O)c3cncc(F)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]-5-fluoropyridine-3-carboxamide?

The InChIKey is BLALMONABQYXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Cl3F4N6O/c1-39-22-9-21(40-6-2-3-16(13-40)27(32,33)34)19(29)8-20(22)37-26(39)38-24-18(28)5-4-14(23(24)30)11-36-25(41)15-7-17(31)12-35-10-15/h4-5,7-10,12,16H,2-3,6,11,13H2,1H3,(H,36,41)(H,37,38).

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]-5-fluoropyridine-3-carboxamide?

N-[[2,4-dichloro-3-[[5-chloro-1-methyl-6-[3-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-yl]amino]phenyl]methyl]-5-fluoropyridine-3-carboxamide has a molecular weight of 629.87 g/mol, XLogP of 7.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 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]-5-fluoropyridine-3-carboxamide is sourced from PubChem (CID 88538210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).