N-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-methylpiperidine-4-carboxamide

C34H41F3N8O2 — CID 148623081

About N-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-methylpiperidine-4-carboxamide

N-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-methylpiperidine-4-carboxamide (PubChem CID 148623081) has the molecular formula C34H41F3N8O2 and a molecular weight of 650.75 g/mol. Its IUPAC name is N-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-methylpiperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-methylpiperidine-4-carboxamide
• PubChem CID: 148623081
• Molecular Formula: C34H41F3N8O2
• Molecular Weight: 650.75 g/mol
• Exact Mass: 650.33
• IUPAC Name: N-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-methylpiperidine-4-carboxamide
• SMILES: CCN1CCN(Cc2ccc(Nc3nc4ccc(Oc5ccnc(NC(=O)C6CCN(C)CC6)c5)cc4n3C)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C34H41F3N8O2/c1-4-44-15-17-45(18-16-44)22-24-5-6-25(19-28(24)34(35,36)37)39-33-40-29-8-7-26(20-30(29)43(33)3)47-27-9-12-38-31(21-27)41-32(46)23-10-13-42(2)14-11-23/h5-9,12,19-21,23H,4,10-11,13-18,22H2,1-3H3,(H,39,40)(H,38,41,46)
• InChIKey: NGRAKOGXFLUUKW-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 90.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.75
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-methylpiperidine-4-carboxamide?

The IUPAC name of N-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-methylpiperidine-4-carboxamide (CID 148623081) is N-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-methylpiperidine-4-carboxamide.

What is the SMILES notation for N-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-methylpiperidine-4-carboxamide?

The canonical SMILES for N-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-methylpiperidine-4-carboxamide is CCN1CCN(Cc2ccc(Nc3nc4ccc(Oc5ccnc(NC(=O)C6CCN(C)CC6)c5)cc4n3C)cc2C(F)(F)F)CC1.

What is the InChIKey of N-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-methylpiperidine-4-carboxamide?

The InChIKey is NGRAKOGXFLUUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41F3N8O2/c1-4-44-15-17-45(18-16-44)22-24-5-6-25(19-28(24)34(35,36)37)39-33-40-29-8-7-26(20-30(29)43(33)3)47-27-9-12-38-31(21-27)41-32(46)23-10-13-42(2)14-11-23/h5-9,12,19-21,23H,4,10-11,13-18,22H2,1-3H3,(H,39,40)(H,38,41,46).

What are the key properties of N-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-methylpiperidine-4-carboxamide?

N-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-methylpiperidine-4-carboxamide has a molecular weight of 650.75 g/mol, XLogP of 5.94, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-methylpiperidine-4-carboxamide is sourced from PubChem (CID 148623081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).