[2-(5-acetyloxy-2-aminocyclohexyl)-4-(2,2-difluoroethoxy)-5-methoxyphenyl] 2,6-dimethoxypyridine-4-carboxylate

C25H30F2N2O8 — CID 141270948

IUPAC[2-(5-acetyloxy-2-aminocyclohexyl)-4-(2,2-difluoroethoxy)-5-methoxyphenyl] 2,6-dimethoxypyridine-4-carboxylate
SMILESCOc1cc(C(=O)Oc2cc(OC)c(OCC(F)F)cc2C2CC(OC(C)=O)CCC2N)cc(OC)n1
InChIInChI=1S/C25H30F2N2O8/c1-13(30)36-15-5-6-18(28)16(9-15)17-10-21(35-12-22(26)27)20(32-2)11-19(17)37-25(31)14-7-23(33-3)29-24(8-14)34-4/h7-8,10-11,15-16,18,22H,5-6,9,12,28H2,1-4H3
InChIKeyLORWAMINEWJLMS-UHFFFAOYSA-N
MW524.52 g/mol
LogP3.50
Rot. Bonds10

About [2-(5-acetyloxy-2-aminocyclohexyl)-4-(2,2-difluoroethoxy)-5-methoxyphenyl] 2,6-dimethoxypyridine-4-carboxylate

[2-(5-acetyloxy-2-aminocyclohexyl)-4-(2,2-difluoroethoxy)-5-methoxyphenyl] 2,6-dimethoxypyridine-4-carboxylate (PubChem CID 141270948) has the molecular formula C25H30F2N2O8 and a molecular weight of 524.52 g/mol. Its IUPAC name is [2-(5-acetyloxy-2-aminocyclohexyl)-4-(2,2-difluoroethoxy)-5-methoxyphenyl] 2,6-dimethoxypyridine-4-carboxylate.

Molecular Properties

Compound Name[2-(5-acetyloxy-2-aminocyclohexyl)-4-(2,2-difluoroethoxy)-5-methoxyphenyl] 2,6-dimethoxypyridine-4-carboxylate
PubChem CID141270948
Molecular FormulaC25H30F2N2O8
Molecular Weight524.52 g/mol
Exact Mass524.20
IUPAC Name[2-(5-acetyloxy-2-aminocyclohexyl)-4-(2,2-difluoroethoxy)-5-methoxyphenyl] 2,6-dimethoxypyridine-4-carboxylate
SMILESCOc1cc(C(=O)Oc2cc(OC)c(OCC(F)F)cc2C2CC(OC(C)=O)CCC2N)cc(OC)n1
InChIInChI=1S/C25H30F2N2O8/c1-13(30)36-15-5-6-18(28)16(9-15)17-10-21(35-12-22(26)27)20(32-2)11-19(17)37-25(31)14-7-23(33-3)29-24(8-14)34-4/h7-8,10-11,15-16,18,22H,5-6,9,12,28H2,1-4H3
InChIKeyLORWAMINEWJLMS-UHFFFAOYSA-N
XLogP3.50
TPSA128.43 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.52
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(1R,3R,4R)-3-[3-(2,2-difluoroethoxy)-4-methoxyphenyl]-4-[[4-(2-ethyltetrazol-5-yl)benzoyl]amino]cyclohexyl] acetate
CID 90729718
[6-(2,6-dimethoxy-3-pyridinyl)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate
CID 67023839
[9-ethoxy-8-methoxy-6-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate
CID 10458959
[(2R,4aR,10bR)-6-[3-[di(propan-2-yl)carbamoyl]phenyl]-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate
CID 91435867
[6-[3,4-bis(difluoromethoxy)phenyl]-8-(difluoromethoxy)-9-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate
CID 10347444
(9-ethoxy-8-methoxy-6-pyrazin-2-yl-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl) acetate
CID 67445133
[8-(difluoromethoxy)-6-[4-(2-ethyltetrazol-5-yl)phenyl]-9-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate
CID 140518314
[(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(1-methylbenzotriazol-5-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate
CID 67341296
[3-(3-ethoxy-4-methoxyphenyl)-4-nitrocyclohexyl] acetate
CID 67022727
9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;hydrobromide
CID 141150427
[9-ethoxy-6-(4-imidazol-1-ylphenyl)-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate
CID 86614323
1-[2-(2,4,5-trimethoxyphenyl)cyclopropyl]ethanone
CID 43150256

Frequently Asked Questions

What is the IUPAC name of [2-(5-acetyloxy-2-aminocyclohexyl)-4-(2,2-difluoroethoxy)-5-methoxyphenyl] 2,6-dimethoxypyridine-4-carboxylate?
The IUPAC name of [2-(5-acetyloxy-2-aminocyclohexyl)-4-(2,2-difluoroethoxy)-5-methoxyphenyl] 2,6-dimethoxypyridine-4-carboxylate (CID 141270948) is [2-(5-acetyloxy-2-aminocyclohexyl)-4-(2,2-difluoroethoxy)-5-methoxyphenyl] 2,6-dimethoxypyridine-4-carboxylate.
What is the SMILES notation for [2-(5-acetyloxy-2-aminocyclohexyl)-4-(2,2-difluoroethoxy)-5-methoxyphenyl] 2,6-dimethoxypyridine-4-carboxylate?
The canonical SMILES for [2-(5-acetyloxy-2-aminocyclohexyl)-4-(2,2-difluoroethoxy)-5-methoxyphenyl] 2,6-dimethoxypyridine-4-carboxylate is COc1cc(C(=O)Oc2cc(OC)c(OCC(F)F)cc2C2CC(OC(C)=O)CCC2N)cc(OC)n1.
What is the InChIKey of [2-(5-acetyloxy-2-aminocyclohexyl)-4-(2,2-difluoroethoxy)-5-methoxyphenyl] 2,6-dimethoxypyridine-4-carboxylate?
The InChIKey is LORWAMINEWJLMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F2N2O8/c1-13(30)36-15-5-6-18(28)16(9-15)17-10-21(35-12-22(26)27)20(32-2)11-19(17)37-25(31)14-7-23(33-3)29-24(8-14)34-4/h7-8,10-11,15-16,18,22H,5-6,9,12,28H2,1-4H3.
What are the key properties of [2-(5-acetyloxy-2-aminocyclohexyl)-4-(2,2-difluoroethoxy)-5-methoxyphenyl] 2,6-dimethoxypyridine-4-carboxylate?
[2-(5-acetyloxy-2-aminocyclohexyl)-4-(2,2-difluoroethoxy)-5-methoxyphenyl] 2,6-dimethoxypyridine-4-carboxylate has a molecular weight of 524.52 g/mol, XLogP of 3.50, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-acetyloxy-2-aminocyclohexyl)-4-(2,2-difluoroethoxy)-5-methoxyphenyl] 2,6-dimethoxypyridine-4-carboxylate is sourced from PubChem (CID 141270948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).