N-[3-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-2-yl]-3,5-bis(trifluoromethyl)benzamide

C28H31F6N3O2 — CID 42704027

About N-[3-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-2-yl]-3,5-bis(trifluoromethyl)benzamide

N-[3-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-2-yl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 42704027) has the molecular formula C28H31F6N3O2 and a molecular weight of 555.56 g/mol. Its IUPAC name is N-[3-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-2-yl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[3-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-2-yl]-3,5-bis(trifluoromethyl)benzamide
• PubChem CID: 42704027
• Molecular Formula: C28H31F6N3O2
• Molecular Weight: 555.56 g/mol
• Exact Mass: 555.23
• IUPAC Name: N-[3-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-2-yl]-3,5-bis(trifluoromethyl)benzamide
• SMILES: CCC(C)C(NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)N1CCN(C/C=C/c2ccccc2)CC1
• InChI: InChI=1S/C28H31F6N3O2/c1-3-19(2)24(35-25(38)21-16-22(27(29,30)31)18-23(17-21)28(32,33)34)26(39)37-14-12-36(13-15-37)11-7-10-20-8-5-4-6-9-20/h4-10,16-19,24H,3,11-15H2,1-2H3,(H,35,38)/b10-7+
• InChIKey: USNHJZOJOORDQZ-JXMROGBWSA-N
• XLogP: 5.73
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.56
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-2-yl]-3,5-bis(trifluoromethyl)benzamide?

The IUPAC name of N-[3-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-2-yl]-3,5-bis(trifluoromethyl)benzamide (CID 42704027) is N-[3-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-2-yl]-3,5-bis(trifluoromethyl)benzamide.

What is the SMILES notation for N-[3-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-2-yl]-3,5-bis(trifluoromethyl)benzamide?

The canonical SMILES for N-[3-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-2-yl]-3,5-bis(trifluoromethyl)benzamide is CCC(C)C(NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)N1CCN(C/C=C/c2ccccc2)CC1.

What is the InChIKey of N-[3-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-2-yl]-3,5-bis(trifluoromethyl)benzamide?

The InChIKey is USNHJZOJOORDQZ-JXMROGBWSA-N. The full InChI is InChI=1S/C28H31F6N3O2/c1-3-19(2)24(35-25(38)21-16-22(27(29,30)31)18-23(17-21)28(32,33)34)26(39)37-14-12-36(13-15-37)11-7-10-20-8-5-4-6-9-20/h4-10,16-19,24H,3,11-15H2,1-2H3,(H,35,38)/b10-7+.

What are the key properties of N-[3-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-2-yl]-3,5-bis(trifluoromethyl)benzamide?

N-[3-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-2-yl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 555.56 g/mol, XLogP of 5.73, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-2-yl]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 42704027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).