N-[2-[[1-[2-(4-benzoylpiperazin-1-yl)-2-methylpropyl]pyrrolidin-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C29H36F3N5O3 — CID 68776942

About N-[2-[[1-[2-(4-benzoylpiperazin-1-yl)-2-methylpropyl]pyrrolidin-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[[1-[2-(4-benzoylpiperazin-1-yl)-2-methylpropyl]pyrrolidin-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 68776942) has the molecular formula C29H36F3N5O3 and a molecular weight of 559.63 g/mol. Its IUPAC name is N-[2-[[1-[2-(4-benzoylpiperazin-1-yl)-2-methylpropyl]pyrrolidin-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[[1-[2-(4-benzoylpiperazin-1-yl)-2-methylpropyl]pyrrolidin-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 68776942
• Molecular Formula: C29H36F3N5O3
• Molecular Weight: 559.63 g/mol
• Exact Mass: 559.28
• IUPAC Name: N-[2-[[1-[2-(4-benzoylpiperazin-1-yl)-2-methylpropyl]pyrrolidin-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
• SMILES: CC(C)(CN1CCCC1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1)N1CCN(C(=O)c2ccccc2)CC1
• InChI: InChI=1S/C29H36F3N5O3/c1-28(2,37-16-14-35(15-17-37)27(40)21-8-4-3-5-9-21)20-36-13-7-12-24(36)34-25(38)19-33-26(39)22-10-6-11-23(18-22)29(30,31)32/h3-6,8-11,18,24H,7,12-17,19-20H2,1-2H3,(H,33,39)(H,34,38)
• InChIKey: SNGOWZDXJRTNJA-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 84.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.63
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-[2-(4-benzoylpiperazin-1-yl)-2-methylpropyl]pyrrolidin-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[2-[[1-[2-(4-benzoylpiperazin-1-yl)-2-methylpropyl]pyrrolidin-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 68776942) is N-[2-[[1-[2-(4-benzoylpiperazin-1-yl)-2-methylpropyl]pyrrolidin-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[2-[[1-[2-(4-benzoylpiperazin-1-yl)-2-methylpropyl]pyrrolidin-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[2-[[1-[2-(4-benzoylpiperazin-1-yl)-2-methylpropyl]pyrrolidin-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is CC(C)(CN1CCCC1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1)N1CCN(C(=O)c2ccccc2)CC1.

What is the InChIKey of N-[2-[[1-[2-(4-benzoylpiperazin-1-yl)-2-methylpropyl]pyrrolidin-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

The InChIKey is SNGOWZDXJRTNJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F3N5O3/c1-28(2,37-16-14-35(15-17-37)27(40)21-8-4-3-5-9-21)20-36-13-7-12-24(36)34-25(38)19-33-26(39)22-10-6-11-23(18-22)29(30,31)32/h3-6,8-11,18,24H,7,12-17,19-20H2,1-2H3,(H,33,39)(H,34,38).

What are the key properties of N-[2-[[1-[2-(4-benzoylpiperazin-1-yl)-2-methylpropyl]pyrrolidin-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

N-[2-[[1-[2-(4-benzoylpiperazin-1-yl)-2-methylpropyl]pyrrolidin-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 559.63 g/mol, XLogP of 3.21, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[1-[2-(4-benzoylpiperazin-1-yl)-2-methylpropyl]pyrrolidin-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 68776942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).