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

C24H23Cl2F6N5O2 — CID 88538164

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

N-[[4-chloro-3-[[5-chloro-1-methyl-6-[3-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-yl]amino]phenyl]methyl]-3,3,3-trifluoro-2-hydroxypropanamide (PubChem CID 88538164) has the molecular formula C24H23Cl2F6N5O2 and a molecular weight of 598.38 g/mol. Its IUPAC name is N-[[4-chloro-3-[[5-chloro-1-methyl-6-[3-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-yl]amino]phenyl]methyl]-3,3,3-trifluoro-2-hydroxypropanamide.

Molecular Properties

• Compound Name: N-[[4-chloro-3-[[5-chloro-1-methyl-6-[3-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-yl]amino]phenyl]methyl]-3,3,3-trifluoro-2-hydroxypropanamide
• PubChem CID: 88538164
• Molecular Formula: C24H23Cl2F6N5O2
• Molecular Weight: 598.38 g/mol
• Exact Mass: 597.11
• IUPAC Name: N-[[4-chloro-3-[[5-chloro-1-methyl-6-[3-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-yl]amino]phenyl]methyl]-3,3,3-trifluoro-2-hydroxypropanamide
• SMILES: Cn1c(Nc2cc(CNC(=O)C(O)C(F)(F)F)ccc2Cl)nc2cc(Cl)c(N3CCCC(C(F)(F)F)C3)cc21
• InChI: InChI=1S/C24H23Cl2F6N5O2/c1-36-19-9-18(37-6-2-3-13(11-37)23(27,28)29)15(26)8-17(19)35-22(36)34-16-7-12(4-5-14(16)25)10-33-21(39)20(38)24(30,31)32/h4-5,7-9,13,20,38H,2-3,6,10-11H2,1H3,(H,33,39)(H,34,35)
• InChIKey: CXMOLCNSNVVLNA-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 82.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.38
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[[4-chloro-3-[[5-chloro-1-methyl-6-[3-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-yl]amino]phenyl]methyl]-3,3,3-trifluoro-2-hydroxypropanamide (CID 88538164) is N-[[4-chloro-3-[[5-chloro-1-methyl-6-[3-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-yl]amino]phenyl]methyl]-3,3,3-trifluoro-2-hydroxypropanamide.

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

The canonical SMILES for N-[[4-chloro-3-[[5-chloro-1-methyl-6-[3-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-yl]amino]phenyl]methyl]-3,3,3-trifluoro-2-hydroxypropanamide is Cn1c(Nc2cc(CNC(=O)C(O)C(F)(F)F)ccc2Cl)nc2cc(Cl)c(N3CCCC(C(F)(F)F)C3)cc21.

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

The InChIKey is CXMOLCNSNVVLNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2F6N5O2/c1-36-19-9-18(37-6-2-3-13(11-37)23(27,28)29)15(26)8-17(19)35-22(36)34-16-7-12(4-5-14(16)25)10-33-21(39)20(38)24(30,31)32/h4-5,7-9,13,20,38H,2-3,6,10-11H2,1H3,(H,33,39)(H,34,35).

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

N-[[4-chloro-3-[[5-chloro-1-methyl-6-[3-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-yl]amino]phenyl]methyl]-3,3,3-trifluoro-2-hydroxypropanamide has a molecular weight of 598.38 g/mol, XLogP of 5.94, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-chloro-3-[[5-chloro-1-methyl-6-[3-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-yl]amino]phenyl]methyl]-3,3,3-trifluoro-2-hydroxypropanamide is sourced from PubChem (CID 88538164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).