4-[5-[8-(N,2-dimethylanilino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]pyrimidin-2-yl]-N-phenylbenzamide;2,2,2-trifluoroacetic acid

C41H39F3N6O4 — CID 130229167

About 4-[5-[8-(N,2-dimethylanilino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]pyrimidin-2-yl]-N-phenylbenzamide;2,2,2-trifluoroacetic acid

4-[5-[8-(N,2-dimethylanilino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]pyrimidin-2-yl]-N-phenylbenzamide;2,2,2-trifluoroacetic acid (PubChem CID 130229167) has the molecular formula C41H39F3N6O4 and a molecular weight of 736.80 g/mol. Its IUPAC name is 4-[5-[8-(N,2-dimethylanilino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]pyrimidin-2-yl]-N-phenylbenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[5-[8-(N,2-dimethylanilino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]pyrimidin-2-yl]-N-phenylbenzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 130229167
• Molecular Formula: C41H39F3N6O4
• Molecular Weight: 736.80 g/mol
• Exact Mass: 736.30
• IUPAC Name: 4-[5-[8-(N,2-dimethylanilino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]pyrimidin-2-yl]-N-phenylbenzamide;2,2,2-trifluoroacetic acid
• SMILES: Cc1ccccc1N(C)C1(c2ccccc2)CCC2(CC1)CN(c1cnc(-c3ccc(C(=O)Nc4ccccc4)cc3)nc1)C(=O)N2.O=C(O)C(F)(F)F
• InChI: InChI=1S/C39H38N6O2.C2HF3O2/c1-28-11-9-10-16-34(28)44(2)39(31-12-5-3-6-13-31)23-21-38(22-24-39)27-45(37(47)43-38)33-25-40-35(41-26-33)29-17-19-30(20-18-29)36(46)42-32-14-7-4-8-15-32;3-2(4,5)1(6)7/h3-20,25-26H,21-24,27H2,1-2H3,(H,42,46)(H,43,47);(H,6,7)
• InChIKey: NHZDJSQXYUFKJM-UHFFFAOYSA-N
• XLogP: 8.21
• TPSA: 127.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.80
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[5-[8-(N,2-dimethylanilino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]pyrimidin-2-yl]-N-phenylbenzamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-[5-[8-(N,2-dimethylanilino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]pyrimidin-2-yl]-N-phenylbenzamide;2,2,2-trifluoroacetic acid (CID 130229167) is 4-[5-[8-(N,2-dimethylanilino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]pyrimidin-2-yl]-N-phenylbenzamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-[5-[8-(N,2-dimethylanilino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]pyrimidin-2-yl]-N-phenylbenzamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-[5-[8-(N,2-dimethylanilino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]pyrimidin-2-yl]-N-phenylbenzamide;2,2,2-trifluoroacetic acid is Cc1ccccc1N(C)C1(c2ccccc2)CCC2(CC1)CN(c1cnc(-c3ccc(C(=O)Nc4ccccc4)cc3)nc1)C(=O)N2.O=C(O)C(F)(F)F.

What is the InChIKey of 4-[5-[8-(N,2-dimethylanilino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]pyrimidin-2-yl]-N-phenylbenzamide;2,2,2-trifluoroacetic acid?

The InChIKey is NHZDJSQXYUFKJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38N6O2.C2HF3O2/c1-28-11-9-10-16-34(28)44(2)39(31-12-5-3-6-13-31)23-21-38(22-24-39)27-45(37(47)43-38)33-25-40-35(41-26-33)29-17-19-30(20-18-29)36(46)42-32-14-7-4-8-15-32;3-2(4,5)1(6)7/h3-20,25-26H,21-24,27H2,1-2H3,(H,42,46)(H,43,47);(H,6,7).

What are the key properties of 4-[5-[8-(N,2-dimethylanilino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]pyrimidin-2-yl]-N-phenylbenzamide;2,2,2-trifluoroacetic acid?

4-[5-[8-(N,2-dimethylanilino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]pyrimidin-2-yl]-N-phenylbenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 736.80 g/mol, XLogP of 8.21, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[8-(N,2-dimethylanilino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]pyrimidin-2-yl]-N-phenylbenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 130229167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).