5-(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)-4-fluoro-2-[(1-methylpiperidin-4-yl)amino]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]benzamide

C30H37F4N5O2 — CID 176888755

About 5-(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)-4-fluoro-2-[(1-methylpiperidin-4-yl)amino]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]benzamide

5-(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)-4-fluoro-2-[(1-methylpiperidin-4-yl)amino]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]benzamide (PubChem CID 176888755) has the molecular formula C30H37F4N5O2 and a molecular weight of 575.65 g/mol. Its IUPAC name is 5-(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)-4-fluoro-2-[(1-methylpiperidin-4-yl)amino]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]benzamide.

Molecular Properties

• Compound Name: 5-(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)-4-fluoro-2-[(1-methylpiperidin-4-yl)amino]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]benzamide
• PubChem CID: 176888755
• Molecular Formula: C30H37F4N5O2
• Molecular Weight: 575.65 g/mol
• Exact Mass: 575.29
• IUPAC Name: 5-(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)-4-fluoro-2-[(1-methylpiperidin-4-yl)amino]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]benzamide
• SMILES: CC(=O)N1CC2(C1)CN(c1cc(C(=O)N[C@H](C)c3cccc(C(F)(F)F)c3C)c(NC3CCN(C)CC3)cc1F)C2
• InChI: InChI=1S/C30H37F4N5O2/c1-18-22(6-5-7-24(18)30(32,33)34)19(2)35-28(41)23-12-27(39-16-29(17-39)14-38(15-29)20(3)40)25(31)13-26(23)36-21-8-10-37(4)11-9-21/h5-7,12-13,19,21,36H,8-11,14-17H2,1-4H3,(H,35,41)/t19-/m1/s1
• InChIKey: BXVNKHRWKJCGPV-LJQANCHMSA-N
• XLogP: 4.82
• TPSA: 67.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.65
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)-4-fluoro-2-[(1-methylpiperidin-4-yl)amino]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]benzamide?

The IUPAC name of 5-(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)-4-fluoro-2-[(1-methylpiperidin-4-yl)amino]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]benzamide (CID 176888755) is 5-(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)-4-fluoro-2-[(1-methylpiperidin-4-yl)amino]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]benzamide.

What is the SMILES notation for 5-(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)-4-fluoro-2-[(1-methylpiperidin-4-yl)amino]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]benzamide?

The canonical SMILES for 5-(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)-4-fluoro-2-[(1-methylpiperidin-4-yl)amino]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]benzamide is CC(=O)N1CC2(C1)CN(c1cc(C(=O)N[C@H](C)c3cccc(C(F)(F)F)c3C)c(NC3CCN(C)CC3)cc1F)C2.

What is the InChIKey of 5-(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)-4-fluoro-2-[(1-methylpiperidin-4-yl)amino]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]benzamide?

The InChIKey is BXVNKHRWKJCGPV-LJQANCHMSA-N. The full InChI is InChI=1S/C30H37F4N5O2/c1-18-22(6-5-7-24(18)30(32,33)34)19(2)35-28(41)23-12-27(39-16-29(17-39)14-38(15-29)20(3)40)25(31)13-26(23)36-21-8-10-37(4)11-9-21/h5-7,12-13,19,21,36H,8-11,14-17H2,1-4H3,(H,35,41)/t19-/m1/s1.

What are the key properties of 5-(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)-4-fluoro-2-[(1-methylpiperidin-4-yl)amino]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]benzamide?

5-(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)-4-fluoro-2-[(1-methylpiperidin-4-yl)amino]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]benzamide has a molecular weight of 575.65 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)-4-fluoro-2-[(1-methylpiperidin-4-yl)amino]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]benzamide is sourced from PubChem (CID 176888755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).