benzyl N-[5-[[4-[(1S,2S)-2-amino-2-ethylcyclopropyl]phenyl]carbamoyl]-2-(4-methylpiperazin-1-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid

C33H38F3N5O5 — CID 118483837

About benzyl N-[5-[[4-[(1S,2S)-2-amino-2-ethylcyclopropyl]phenyl]carbamoyl]-2-(4-methylpiperazin-1-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid

benzyl N-[5-[[4-[(1S,2S)-2-amino-2-ethylcyclopropyl]phenyl]carbamoyl]-2-(4-methylpiperazin-1-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid (PubChem CID 118483837) has the molecular formula C33H38F3N5O5 and a molecular weight of 641.69 g/mol. Its IUPAC name is benzyl N-[5-[[4-[(1S,2S)-2-amino-2-ethylcyclopropyl]phenyl]carbamoyl]-2-(4-methylpiperazin-1-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: benzyl N-[5-[[4-[(1S,2S)-2-amino-2-ethylcyclopropyl]phenyl]carbamoyl]-2-(4-methylpiperazin-1-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid
• PubChem CID: 118483837
• Molecular Formula: C33H38F3N5O5
• Molecular Weight: 641.69 g/mol
• Exact Mass: 641.28
• IUPAC Name: benzyl N-[5-[[4-[(1S,2S)-2-amino-2-ethylcyclopropyl]phenyl]carbamoyl]-2-(4-methylpiperazin-1-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid
• SMILES: CC[C@]1(N)C[C@H]1c1ccc(NC(=O)c2ccc(N3CCN(C)CC3)c(NC(=O)OCc3ccccc3)c2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C31H37N5O3.C2HF3O2/c1-3-31(32)20-26(31)23-9-12-25(13-10-23)33-29(37)24-11-14-28(36-17-15-35(2)16-18-36)27(19-24)34-30(38)39-21-22-7-5-4-6-8-22;3-2(4,5)1(6)7/h4-14,19,26H,3,15-18,20-21,32H2,1-2H3,(H,33,37)(H,34,38);(H,6,7)/t26-,31-;/m0./s1
• InChIKey: MLPOUGZJAOMAAC-NQRKHCKNSA-N
• XLogP: 5.67
• TPSA: 137.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.69
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzyl N-[5-[[4-[(1S,2S)-2-amino-2-ethylcyclopropyl]phenyl]carbamoyl]-2-(4-methylpiperazin-1-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid?

The IUPAC name of benzyl N-[5-[[4-[(1S,2S)-2-amino-2-ethylcyclopropyl]phenyl]carbamoyl]-2-(4-methylpiperazin-1-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid (CID 118483837) is benzyl N-[5-[[4-[(1S,2S)-2-amino-2-ethylcyclopropyl]phenyl]carbamoyl]-2-(4-methylpiperazin-1-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for benzyl N-[5-[[4-[(1S,2S)-2-amino-2-ethylcyclopropyl]phenyl]carbamoyl]-2-(4-methylpiperazin-1-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid?

The canonical SMILES for benzyl N-[5-[[4-[(1S,2S)-2-amino-2-ethylcyclopropyl]phenyl]carbamoyl]-2-(4-methylpiperazin-1-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid is CC[C@]1(N)C[C@H]1c1ccc(NC(=O)c2ccc(N3CCN(C)CC3)c(NC(=O)OCc3ccccc3)c2)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of benzyl N-[5-[[4-[(1S,2S)-2-amino-2-ethylcyclopropyl]phenyl]carbamoyl]-2-(4-methylpiperazin-1-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid?

The InChIKey is MLPOUGZJAOMAAC-NQRKHCKNSA-N. The full InChI is InChI=1S/C31H37N5O3.C2HF3O2/c1-3-31(32)20-26(31)23-9-12-25(13-10-23)33-29(37)24-11-14-28(36-17-15-35(2)16-18-36)27(19-24)34-30(38)39-21-22-7-5-4-6-8-22;3-2(4,5)1(6)7/h4-14,19,26H,3,15-18,20-21,32H2,1-2H3,(H,33,37)(H,34,38);(H,6,7)/t26-,31-;/m0./s1.

What are the key properties of benzyl N-[5-[[4-[(1S,2S)-2-amino-2-ethylcyclopropyl]phenyl]carbamoyl]-2-(4-methylpiperazin-1-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid?

benzyl N-[5-[[4-[(1S,2S)-2-amino-2-ethylcyclopropyl]phenyl]carbamoyl]-2-(4-methylpiperazin-1-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid has a molecular weight of 641.69 g/mol, XLogP of 5.67, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[5-[[4-[(1S,2S)-2-amino-2-ethylcyclopropyl]phenyl]carbamoyl]-2-(4-methylpiperazin-1-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118483837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).