N-[4-methyl-3-[2-(1-methylbenzimidazol-5-yl)ethynyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide

C31H30F3N5O — CID 135125889

About N-[4-methyl-3-[2-(1-methylbenzimidazol-5-yl)ethynyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide

N-[4-methyl-3-[2-(1-methylbenzimidazol-5-yl)ethynyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide (PubChem CID 135125889) has the molecular formula C31H30F3N5O and a molecular weight of 545.61 g/mol. Its IUPAC name is N-[4-methyl-3-[2-(1-methylbenzimidazol-5-yl)ethynyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[4-methyl-3-[2-(1-methylbenzimidazol-5-yl)ethynyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 135125889
• Molecular Formula: C31H30F3N5O
• Molecular Weight: 545.61 g/mol
• Exact Mass: 545.24
• IUPAC Name: N-[4-methyl-3-[2-(1-methylbenzimidazol-5-yl)ethynyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
• SMILES: Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1ccc2c(c1)ncn2C
• InChI: InChI=1S/C31H30F3N5O/c1-21-4-10-26(17-23(21)7-5-22-6-11-29-28(16-22)35-20-38(29)3)36-30(40)24-8-9-25(27(18-24)31(32,33)34)19-39-14-12-37(2)13-15-39/h4,6,8-11,16-18,20H,12-15,19H2,1-3H3,(H,36,40)
• InChIKey: UOYWOMANQPPHLW-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 53.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.61
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[2-(1-methylbenzimidazol-5-yl)ethynyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[4-methyl-3-[2-(1-methylbenzimidazol-5-yl)ethynyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide (CID 135125889) is N-[4-methyl-3-[2-(1-methylbenzimidazol-5-yl)ethynyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[4-methyl-3-[2-(1-methylbenzimidazol-5-yl)ethynyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[4-methyl-3-[2-(1-methylbenzimidazol-5-yl)ethynyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1ccc2c(c1)ncn2C.

What is the InChIKey of N-[4-methyl-3-[2-(1-methylbenzimidazol-5-yl)ethynyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?

The InChIKey is UOYWOMANQPPHLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3N5O/c1-21-4-10-26(17-23(21)7-5-22-6-11-29-28(16-22)35-20-38(29)3)36-30(40)24-8-9-25(27(18-24)31(32,33)34)19-39-14-12-37(2)13-15-39/h4,6,8-11,16-18,20H,12-15,19H2,1-3H3,(H,36,40).

What are the key properties of N-[4-methyl-3-[2-(1-methylbenzimidazol-5-yl)ethynyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?

N-[4-methyl-3-[2-(1-methylbenzimidazol-5-yl)ethynyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide has a molecular weight of 545.61 g/mol, XLogP of 5.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-methyl-3-[2-(1-methylbenzimidazol-5-yl)ethynyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 135125889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).