N-[3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butan-2-yl]-4-methyl-3-(methylamino)-5-[(Z)-pent-2-en-3-yl]benzamide

C34H42F3N3O2 — CID 142954881

About N-[3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butan-2-yl]-4-methyl-3-(methylamino)-5-[(Z)-pent-2-en-3-yl]benzamide

N-[3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butan-2-yl]-4-methyl-3-(methylamino)-5-[(Z)-pent-2-en-3-yl]benzamide (PubChem CID 142954881) has the molecular formula C34H42F3N3O2 and a molecular weight of 581.72 g/mol. Its IUPAC name is N-[3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butan-2-yl]-4-methyl-3-(methylamino)-5-[(Z)-pent-2-en-3-yl]benzamide.

Molecular Properties

• Compound Name: N-[3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butan-2-yl]-4-methyl-3-(methylamino)-5-[(Z)-pent-2-en-3-yl]benzamide
• PubChem CID: 142954881
• Molecular Formula: C34H42F3N3O2
• Molecular Weight: 581.72 g/mol
• Exact Mass: 581.32
• IUPAC Name: N-[3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butan-2-yl]-4-methyl-3-(methylamino)-5-[(Z)-pent-2-en-3-yl]benzamide
• SMILES: C/C=C(/CC)c1cc(C(=O)NC(Cc2ccccc2)C(O)CNC(C)(C)c2cccc(C(F)(F)F)c2)cc(NC)c1C
• InChI: InChI=1S/C34H42F3N3O2/c1-7-24(8-2)28-18-25(19-29(38-6)22(28)3)32(42)40-30(17-23-13-10-9-11-14-23)31(41)21-39-33(4,5)26-15-12-16-27(20-26)34(35,36)37/h7,9-16,18-20,30-31,38-39,41H,8,17,21H2,1-6H3,(H,40,42)/b24-7-
• InChIKey: JTBUMRGJWVWEPV-VAPIAZESSA-N
• XLogP: 7.10
• TPSA: 73.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.72
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butan-2-yl]-4-methyl-3-(methylamino)-5-[(Z)-pent-2-en-3-yl]benzamide?

The IUPAC name of N-[3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butan-2-yl]-4-methyl-3-(methylamino)-5-[(Z)-pent-2-en-3-yl]benzamide (CID 142954881) is N-[3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butan-2-yl]-4-methyl-3-(methylamino)-5-[(Z)-pent-2-en-3-yl]benzamide.

What is the SMILES notation for N-[3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butan-2-yl]-4-methyl-3-(methylamino)-5-[(Z)-pent-2-en-3-yl]benzamide?

The canonical SMILES for N-[3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butan-2-yl]-4-methyl-3-(methylamino)-5-[(Z)-pent-2-en-3-yl]benzamide is C/C=C(/CC)c1cc(C(=O)NC(Cc2ccccc2)C(O)CNC(C)(C)c2cccc(C(F)(F)F)c2)cc(NC)c1C.

What is the InChIKey of N-[3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butan-2-yl]-4-methyl-3-(methylamino)-5-[(Z)-pent-2-en-3-yl]benzamide?

The InChIKey is JTBUMRGJWVWEPV-VAPIAZESSA-N. The full InChI is InChI=1S/C34H42F3N3O2/c1-7-24(8-2)28-18-25(19-29(38-6)22(28)3)32(42)40-30(17-23-13-10-9-11-14-23)31(41)21-39-33(4,5)26-15-12-16-27(20-26)34(35,36)37/h7,9-16,18-20,30-31,38-39,41H,8,17,21H2,1-6H3,(H,40,42)/b24-7-.

What are the key properties of N-[3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butan-2-yl]-4-methyl-3-(methylamino)-5-[(Z)-pent-2-en-3-yl]benzamide?

N-[3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butan-2-yl]-4-methyl-3-(methylamino)-5-[(Z)-pent-2-en-3-yl]benzamide has a molecular weight of 581.72 g/mol, XLogP of 7.10, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butan-2-yl]-4-methyl-3-(methylamino)-5-[(Z)-pent-2-en-3-yl]benzamide is sourced from PubChem (CID 142954881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).