4-[(1R)-1-(3,5-dichloro-2-methyl-4-pyridinyl)ethoxy]-2-[1'-(2,2-difluoroethyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-carboximidoyl]aniline

C29H30Cl2F2N4O3 — CID 166462219

About 4-[(1R)-1-(3,5-dichloro-2-methyl-4-pyridinyl)ethoxy]-2-[1'-(2,2-difluoroethyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-carboximidoyl]aniline

4-[(1R)-1-(3,5-dichloro-2-methyl-4-pyridinyl)ethoxy]-2-[1'-(2,2-difluoroethyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-carboximidoyl]aniline (PubChem CID 166462219) has the molecular formula C29H30Cl2F2N4O3 and a molecular weight of 591.49 g/mol. Its IUPAC name is 4-[(1R)-1-(3,5-dichloro-2-methyl-4-pyridinyl)ethoxy]-2-[1'-(2,2-difluoroethyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-carboximidoyl]aniline.

Molecular Properties

• Compound Name: 4-[(1R)-1-(3,5-dichloro-2-methyl-4-pyridinyl)ethoxy]-2-[1'-(2,2-difluoroethyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-carboximidoyl]aniline
• PubChem CID: 166462219
• Molecular Formula: C29H30Cl2F2N4O3
• Molecular Weight: 591.49 g/mol
• Exact Mass: 590.17
• IUPAC Name: 4-[(1R)-1-(3,5-dichloro-2-methyl-4-pyridinyl)ethoxy]-2-[1'-(2,2-difluoroethyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-carboximidoyl]aniline
• SMILES: [H]/N=C(\c1ccc2c(c1)COC1(CCN(CC(F)F)CC1)O2)c1cc(O[C@H](C)c2c(Cl)cnc(C)c2Cl)ccc1N
• InChI: InChI=1S/C29H30Cl2F2N4O3/c1-16-27(31)26(22(30)13-36-16)17(2)39-20-4-5-23(34)21(12-20)28(35)18-3-6-24-19(11-18)15-38-29(40-24)7-9-37(10-8-29)14-25(32)33/h3-6,11-13,17,25,35H,7-10,14-15,34H2,1-2H3/b35-28+/t17-/m1/s1
• InChIKey: XZBYPOFLTCEYGB-OGMRYJACSA-N
• XLogP: 6.80
• TPSA: 93.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.49
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-(3,5-dichloro-2-methyl-4-pyridinyl)ethoxy]-2-[1'-(2,2-difluoroethyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-carboximidoyl]aniline?

The IUPAC name of 4-[(1R)-1-(3,5-dichloro-2-methyl-4-pyridinyl)ethoxy]-2-[1'-(2,2-difluoroethyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-carboximidoyl]aniline (CID 166462219) is 4-[(1R)-1-(3,5-dichloro-2-methyl-4-pyridinyl)ethoxy]-2-[1'-(2,2-difluoroethyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-carboximidoyl]aniline.

What is the SMILES notation for 4-[(1R)-1-(3,5-dichloro-2-methyl-4-pyridinyl)ethoxy]-2-[1'-(2,2-difluoroethyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-carboximidoyl]aniline?

The canonical SMILES for 4-[(1R)-1-(3,5-dichloro-2-methyl-4-pyridinyl)ethoxy]-2-[1'-(2,2-difluoroethyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-carboximidoyl]aniline is [H]/N=C(\c1ccc2c(c1)COC1(CCN(CC(F)F)CC1)O2)c1cc(O[C@H](C)c2c(Cl)cnc(C)c2Cl)ccc1N.

What is the InChIKey of 4-[(1R)-1-(3,5-dichloro-2-methyl-4-pyridinyl)ethoxy]-2-[1'-(2,2-difluoroethyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-carboximidoyl]aniline?

The InChIKey is XZBYPOFLTCEYGB-OGMRYJACSA-N. The full InChI is InChI=1S/C29H30Cl2F2N4O3/c1-16-27(31)26(22(30)13-36-16)17(2)39-20-4-5-23(34)21(12-20)28(35)18-3-6-24-19(11-18)15-38-29(40-24)7-9-37(10-8-29)14-25(32)33/h3-6,11-13,17,25,35H,7-10,14-15,34H2,1-2H3/b35-28+/t17-/m1/s1.

What are the key properties of 4-[(1R)-1-(3,5-dichloro-2-methyl-4-pyridinyl)ethoxy]-2-[1'-(2,2-difluoroethyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-carboximidoyl]aniline?

4-[(1R)-1-(3,5-dichloro-2-methyl-4-pyridinyl)ethoxy]-2-[1'-(2,2-difluoroethyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-carboximidoyl]aniline has a molecular weight of 591.49 g/mol, XLogP of 6.80, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R)-1-(3,5-dichloro-2-methyl-4-pyridinyl)ethoxy]-2-[1'-(2,2-difluoroethyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-carboximidoyl]aniline is sourced from PubChem (CID 166462219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).