N-[(1R)-1-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-(2,2,2-trifluoroethoxy)phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide

C27H34F3N5O2 — CID 171086226

About N-[(1R)-1-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-(2,2,2-trifluoroethoxy)phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide

N-[(1R)-1-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-(2,2,2-trifluoroethoxy)phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide (PubChem CID 171086226) has the molecular formula C27H34F3N5O2 and a molecular weight of 517.60 g/mol. Its IUPAC name is N-[(1R)-1-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-(2,2,2-trifluoroethoxy)phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-(2,2,2-trifluoroethoxy)phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide
• PubChem CID: 171086226
• Molecular Formula: C27H34F3N5O2
• Molecular Weight: 517.60 g/mol
• Exact Mass: 517.27
• IUPAC Name: N-[(1R)-1-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-(2,2,2-trifluoroethoxy)phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide
• SMILES: C/N=C/C(=C\N)c1cc(OCC(F)(F)F)cc([C@@H](C)NC(=O)c2cc(N3CCN(C)CC3)ccc2C)c1
• InChI: InChI=1S/C27H34F3N5O2/c1-18-5-6-23(35-9-7-34(4)8-10-35)14-25(18)26(36)33-19(2)20-11-21(22(15-31)16-32-3)13-24(12-20)37-17-27(28,29)30/h5-6,11-16,19H,7-10,17,31H2,1-4H3,(H,33,36)/b22-15+,32-16+/t19-/m1/s1
• InChIKey: VEKJRTMDSIZBGF-KZPPHOTJSA-N
• XLogP: 4.18
• TPSA: 83.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.60
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-(2,2,2-trifluoroethoxy)phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide?

The IUPAC name of N-[(1R)-1-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-(2,2,2-trifluoroethoxy)phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide (CID 171086226) is N-[(1R)-1-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-(2,2,2-trifluoroethoxy)phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide.

What is the SMILES notation for N-[(1R)-1-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-(2,2,2-trifluoroethoxy)phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide?

The canonical SMILES for N-[(1R)-1-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-(2,2,2-trifluoroethoxy)phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide is C/N=C/C(=C\N)c1cc(OCC(F)(F)F)cc([C@@H](C)NC(=O)c2cc(N3CCN(C)CC3)ccc2C)c1.

What is the InChIKey of N-[(1R)-1-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-(2,2,2-trifluoroethoxy)phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide?

The InChIKey is VEKJRTMDSIZBGF-KZPPHOTJSA-N. The full InChI is InChI=1S/C27H34F3N5O2/c1-18-5-6-23(35-9-7-34(4)8-10-35)14-25(18)26(36)33-19(2)20-11-21(22(15-31)16-32-3)13-24(12-20)37-17-27(28,29)30/h5-6,11-16,19H,7-10,17,31H2,1-4H3,(H,33,36)/b22-15+,32-16+/t19-/m1/s1.

What are the key properties of N-[(1R)-1-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-(2,2,2-trifluoroethoxy)phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide?

N-[(1R)-1-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-(2,2,2-trifluoroethoxy)phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 517.60 g/mol, XLogP of 4.18, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-(2,2,2-trifluoroethoxy)phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 171086226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).