propan-2-yl 4-[[(2S)-1-[4-(cyclohexylmethyl)-4-methylpiperazin-4-ium-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetate

C34H45F3N4O7 — CID 71496815

About propan-2-yl 4-[[(2S)-1-[4-(cyclohexylmethyl)-4-methylpiperazin-4-ium-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetate

propan-2-yl 4-[[(2S)-1-[4-(cyclohexylmethyl)-4-methylpiperazin-4-ium-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetate (PubChem CID 71496815) has the molecular formula C34H45F3N4O7 and a molecular weight of 678.75 g/mol. Its IUPAC name is propan-2-yl 4-[[(2S)-1-[4-(cyclohexylmethyl)-4-methylpiperazin-4-ium-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: propan-2-yl 4-[[(2S)-1-[4-(cyclohexylmethyl)-4-methylpiperazin-4-ium-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetate
• PubChem CID: 71496815
• Molecular Formula: C34H45F3N4O7
• Molecular Weight: 678.75 g/mol
• Exact Mass: 678.32
• IUPAC Name: propan-2-yl 4-[[(2S)-1-[4-(cyclohexylmethyl)-4-methylpiperazin-4-ium-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetate
• SMILES: CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CC[N+](C)(CC3CCCCC3)CC2)cc1.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C32H44N4O5.C2HF3O2/c1-23(2)41-31(39)26-11-13-27(14-12-26)33-32(40)34-29(21-24-9-15-28(37)16-10-24)30(38)35-17-19-36(3,20-18-35)22-25-7-5-4-6-8-25;3-2(4,5)1(6)7/h9-16,23,25,29H,4-8,17-22H2,1-3H3,(H2-,33,34,37,39,40);(H,6,7)/t29-;/m0./s1
• InChIKey: ARRSXUJLFFYNBA-JMAPEOGHSA-N
• XLogP: 3.86
• TPSA: 148.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	678.75
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[(2S)-1-[4-(cyclohexylmethyl)-4-methylpiperazin-4-ium-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetate?

The IUPAC name of propan-2-yl 4-[[(2S)-1-[4-(cyclohexylmethyl)-4-methylpiperazin-4-ium-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetate (CID 71496815) is propan-2-yl 4-[[(2S)-1-[4-(cyclohexylmethyl)-4-methylpiperazin-4-ium-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetate.

What is the SMILES notation for propan-2-yl 4-[[(2S)-1-[4-(cyclohexylmethyl)-4-methylpiperazin-4-ium-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetate?

The canonical SMILES for propan-2-yl 4-[[(2S)-1-[4-(cyclohexylmethyl)-4-methylpiperazin-4-ium-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetate is CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CC[N+](C)(CC3CCCCC3)CC2)cc1.O=C([O-])C(F)(F)F.

What is the InChIKey of propan-2-yl 4-[[(2S)-1-[4-(cyclohexylmethyl)-4-methylpiperazin-4-ium-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetate?

The InChIKey is ARRSXUJLFFYNBA-JMAPEOGHSA-N. The full InChI is InChI=1S/C32H44N4O5.C2HF3O2/c1-23(2)41-31(39)26-11-13-27(14-12-26)33-32(40)34-29(21-24-9-15-28(37)16-10-24)30(38)35-17-19-36(3,20-18-35)22-25-7-5-4-6-8-25;3-2(4,5)1(6)7/h9-16,23,25,29H,4-8,17-22H2,1-3H3,(H2-,33,34,37,39,40);(H,6,7)/t29-;/m0./s1.

What are the key properties of propan-2-yl 4-[[(2S)-1-[4-(cyclohexylmethyl)-4-methylpiperazin-4-ium-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetate?

propan-2-yl 4-[[(2S)-1-[4-(cyclohexylmethyl)-4-methylpiperazin-4-ium-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetate has a molecular weight of 678.75 g/mol, XLogP of 3.86, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 4-[[(2S)-1-[4-(cyclohexylmethyl)-4-methylpiperazin-4-ium-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetate is sourced from PubChem (CID 71496815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).