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

C29H29Cl2F3N4O3 — CID 166462240

IUPAC4-[(1R)-1-(3,5-dichloro-2-methyl-4-pyridinyl)ethoxy]-2-[1'-(2,2,2-trifluoroethyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-carboximidoyl]aniline
SMILES[H]/N=C(\c1ccc2c(c1)COC1(CCN(CC(F)(F)F)CC1)O2)c1cc(O[C@H](C)c2c(Cl)cnc(C)c2Cl)ccc1N
InChIInChI=1S/C29H29Cl2F3N4O3/c1-16-26(31)25(22(30)13-37-16)17(2)40-20-4-5-23(35)21(12-20)27(36)18-3-6-24-19(11-18)14-39-28(41-24)7-9-38(10-8-28)15-29(32,33)34/h3-6,11-13,17,36H,7-10,14-15,35H2,1-2H3/b36-27+/t17-/m1/s1
InChIKeyWRJQFGPOFVRGKF-PPFWLYQDSA-N
MW609.48 g/mol
LogP7.10
Rot. Bonds6

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

4-[(1R)-1-(3,5-dichloro-2-methyl-4-pyridinyl)ethoxy]-2-[1'-(2,2,2-trifluoroethyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-carboximidoyl]aniline (PubChem CID 166462240) has the molecular formula C29H29Cl2F3N4O3 and a molecular weight of 609.48 g/mol. Its IUPAC name is 4-[(1R)-1-(3,5-dichloro-2-methyl-4-pyridinyl)ethoxy]-2-[1'-(2,2,2-trifluoroethyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-carboximidoyl]aniline.

Molecular Properties

Compound Name4-[(1R)-1-(3,5-dichloro-2-methyl-4-pyridinyl)ethoxy]-2-[1'-(2,2,2-trifluoroethyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-carboximidoyl]aniline
PubChem CID166462240
Molecular FormulaC29H29Cl2F3N4O3
Molecular Weight609.48 g/mol
Exact Mass608.16
IUPAC Name4-[(1R)-1-(3,5-dichloro-2-methyl-4-pyridinyl)ethoxy]-2-[1'-(2,2,2-trifluoroethyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-carboximidoyl]aniline
SMILES[H]/N=C(\c1ccc2c(c1)COC1(CCN(CC(F)(F)F)CC1)O2)c1cc(O[C@H](C)c2c(Cl)cnc(C)c2Cl)ccc1N
InChIInChI=1S/C29H29Cl2F3N4O3/c1-16-26(31)25(22(30)13-37-16)17(2)40-20-4-5-23(35)21(12-20)27(36)18-3-6-24-19(11-18)14-39-28(41-24)7-9-38(10-8-28)15-29(32,33)34/h3-6,11-13,17,36H,7-10,14-15,35H2,1-2H3/b36-27+/t17-/m1/s1
InChIKeyWRJQFGPOFVRGKF-PPFWLYQDSA-N
XLogP7.10
TPSA93.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.48
LogP ≤ 57.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-(3,5-dichloro-2-methyl-4-pyridinyl)ethoxy]-2-[1'-(2,2,2-trifluoroethyl)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'-(2,2,2-trifluoroethyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-carboximidoyl]aniline (CID 166462240) is 4-[(1R)-1-(3,5-dichloro-2-methyl-4-pyridinyl)ethoxy]-2-[1'-(2,2,2-trifluoroethyl)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'-(2,2,2-trifluoroethyl)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'-(2,2,2-trifluoroethyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-carboximidoyl]aniline is [H]/N=C(\c1ccc2c(c1)COC1(CCN(CC(F)(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'-(2,2,2-trifluoroethyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-carboximidoyl]aniline?
The InChIKey is WRJQFGPOFVRGKF-PPFWLYQDSA-N. The full InChI is InChI=1S/C29H29Cl2F3N4O3/c1-16-26(31)25(22(30)13-37-16)17(2)40-20-4-5-23(35)21(12-20)27(36)18-3-6-24-19(11-18)14-39-28(41-24)7-9-38(10-8-28)15-29(32,33)34/h3-6,11-13,17,36H,7-10,14-15,35H2,1-2H3/b36-27+/t17-/m1/s1.
What are the key properties of 4-[(1R)-1-(3,5-dichloro-2-methyl-4-pyridinyl)ethoxy]-2-[1'-(2,2,2-trifluoroethyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-carboximidoyl]aniline?
4-[(1R)-1-(3,5-dichloro-2-methyl-4-pyridinyl)ethoxy]-2-[1'-(2,2,2-trifluoroethyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-carboximidoyl]aniline has a molecular weight of 609.48 g/mol, XLogP of 7.10, 6 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'-(2,2,2-trifluoroethyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-carboximidoyl]aniline is sourced from PubChem (CID 166462240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).