N-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3,4-dimethylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide;N-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide

C59H66F6N14O4 — CID 165042495

About N-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3,4-dimethylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide;N-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide

N-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3,4-dimethylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide;N-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide (PubChem CID 165042495) has the molecular formula C59H66F6N14O4 and a molecular weight of 1149.26 g/mol. Its IUPAC name is N-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3,4-dimethylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide;N-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3,4-dimethylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide;N-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide
• PubChem CID: 165042495
• Molecular Formula: C59H66F6N14O4
• Molecular Weight: 1149.26 g/mol
• Exact Mass: 1148.53
• IUPAC Name: N-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3,4-dimethylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide;N-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide
• SMILES: CCN1CCN(Cc2ccc(Nc3nc4ccc(Oc5ccnc(NC(C)=O)c5)c(C)c4n3C)cc2C(F)(F)F)CC1.CCN1CCN(Cc2ccc(Nc3nc4ccc(Oc5ccnc(NC(C)=O)c5)cc4n3C)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C30H34F3N7O2.C29H32F3N7O2/c1-5-39-12-14-40(15-13-39)18-21-6-7-22(16-24(21)30(31,32)33)36-29-37-25-8-9-26(19(2)28(25)38(29)4)42-23-10-11-34-27(17-23)35-20(3)41;1-4-38-11-13-39(14-12-38)18-20-5-6-21(15-24(20)29(30,31)32)35-28-36-25-8-7-22(16-26(25)37(28)3)41-23-9-10-33-27(17-23)34-19(2)40/h6-11,16-17H,5,12-15,18H2,1-4H3,(H,36,37)(H,34,35,41);5-10,15-17H,4,11-14,18H2,1-3H3,(H,35,36)(H,33,34,40)
• InChIKey: OIVDRBOPYIRUHM-UHFFFAOYSA-N
• XLogP: 11.55
• TPSA: 175.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1149.26
LogP ≤ 5	11.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

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

The IUPAC name of N-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3,4-dimethylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide;N-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide (CID 165042495) is N-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3,4-dimethylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide;N-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide.

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

The canonical SMILES for N-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3,4-dimethylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide;N-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide is CCN1CCN(Cc2ccc(Nc3nc4ccc(Oc5ccnc(NC(C)=O)c5)c(C)c4n3C)cc2C(F)(F)F)CC1.CCN1CCN(Cc2ccc(Nc3nc4ccc(Oc5ccnc(NC(C)=O)c5)cc4n3C)cc2C(F)(F)F)CC1.

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

The InChIKey is OIVDRBOPYIRUHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F3N7O2.C29H32F3N7O2/c1-5-39-12-14-40(15-13-39)18-21-6-7-22(16-24(21)30(31,32)33)36-29-37-25-8-9-26(19(2)28(25)38(29)4)42-23-10-11-34-27(17-23)35-20(3)41;1-4-38-11-13-39(14-12-38)18-20-5-6-21(15-24(20)29(30,31)32)35-28-36-25-8-7-22(16-26(25)37(28)3)41-23-9-10-33-27(17-23)34-19(2)40/h6-11,16-17H,5,12-15,18H2,1-4H3,(H,36,37)(H,34,35,41);5-10,15-17H,4,11-14,18H2,1-3H3,(H,35,36)(H,33,34,40).

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

N-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3,4-dimethylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide;N-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide has a molecular weight of 1149.26 g/mol, XLogP of 11.55, 16 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3,4-dimethylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide;N-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide is sourced from PubChem (CID 165042495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).