3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-(3,9-diazaspiro[5.5]undecan-3-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid

C34H38Cl2F3N5O4 — CID 175725840

About 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-(3,9-diazaspiro[5.5]undecan-3-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid

3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-(3,9-diazaspiro[5.5]undecan-3-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid (PubChem CID 175725840) has the molecular formula C34H38Cl2F3N5O4 and a molecular weight of 708.61 g/mol. Its IUPAC name is 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-(3,9-diazaspiro[5.5]undecan-3-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-(3,9-diazaspiro[5.5]undecan-3-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid
• PubChem CID: 175725840
• Molecular Formula: C34H38Cl2F3N5O4
• Molecular Weight: 708.61 g/mol
• Exact Mass: 707.23
• IUPAC Name: 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-(3,9-diazaspiro[5.5]undecan-3-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid
• SMILES: CC(C)(c1ccc(OCc2ccnc(N3CCC4(CCNCC4)CC3)n2)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C32H37Cl2N5O2.C2HF3O2/c1-31(2,25-19-23(21-35)29(28(34)20-25)40-18-12-33)24-3-5-27(6-4-24)41-22-26-7-13-37-30(38-26)39-16-10-32(11-17-39)8-14-36-15-9-32;3-2(4,5)1(6)7/h3-7,13,19-20,36H,8-12,14-18,22H2,1-2H3;(H,6,7)
• InChIKey: FJQSSSRELWQJAZ-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 120.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.61
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-(3,9-diazaspiro[5.5]undecan-3-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-(3,9-diazaspiro[5.5]undecan-3-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid (CID 175725840) is 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-(3,9-diazaspiro[5.5]undecan-3-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-(3,9-diazaspiro[5.5]undecan-3-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-(3,9-diazaspiro[5.5]undecan-3-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid is CC(C)(c1ccc(OCc2ccnc(N3CCC4(CCNCC4)CC3)n2)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-(3,9-diazaspiro[5.5]undecan-3-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid?

The InChIKey is FJQSSSRELWQJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37Cl2N5O2.C2HF3O2/c1-31(2,25-19-23(21-35)29(28(34)20-25)40-18-12-33)24-3-5-27(6-4-24)41-22-26-7-13-37-30(38-26)39-16-10-32(11-17-39)8-14-36-15-9-32;3-2(4,5)1(6)7/h3-7,13,19-20,36H,8-12,14-18,22H2,1-2H3;(H,6,7).

What are the key properties of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-(3,9-diazaspiro[5.5]undecan-3-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid?

3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-(3,9-diazaspiro[5.5]undecan-3-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 708.61 g/mol, XLogP of 7.13, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-(3,9-diazaspiro[5.5]undecan-3-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175725840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).