(3,3-difluoroazetidin-1-yl)-[4-[3-[[(2,4-dimethoxyphenyl)methyl-methylamino]methyl]-4-hydroxy-N-methylanilino]-3-hydroxyphenyl]methanone

C28H31F2N3O5 — CID 163576858

IUPAC(3,3-difluoroazetidin-1-yl)-[4-[3-[[(2,4-dimethoxyphenyl)methyl-methylamino]methyl]-4-hydroxy-N-methylanilino]-3-hydroxyphenyl]methanone
SMILESCOc1ccc(CN(C)Cc2cc(N(C)c3ccc(C(=O)N4CC(F)(F)C4)cc3O)ccc2O)c(OC)c1
InChIInChI=1S/C28H31F2N3O5/c1-31(14-19-5-8-22(37-3)13-26(19)38-4)15-20-11-21(7-10-24(20)34)32(2)23-9-6-18(12-25(23)35)27(36)33-16-28(29,30)17-33/h5-13,34-35H,14-17H2,1-4H3
InChIKeyGEFXYBDXUMTTFI-UHFFFAOYSA-N
MW527.57 g/mol
LogP4.61
Rot. Bonds9

About (3,3-difluoroazetidin-1-yl)-[4-[3-[[(2,4-dimethoxyphenyl)methyl-methylamino]methyl]-4-hydroxy-N-methylanilino]-3-hydroxyphenyl]methanone

(3,3-difluoroazetidin-1-yl)-[4-[3-[[(2,4-dimethoxyphenyl)methyl-methylamino]methyl]-4-hydroxy-N-methylanilino]-3-hydroxyphenyl]methanone (PubChem CID 163576858) has the molecular formula C28H31F2N3O5 and a molecular weight of 527.57 g/mol. Its IUPAC name is (3,3-difluoroazetidin-1-yl)-[4-[3-[[(2,4-dimethoxyphenyl)methyl-methylamino]methyl]-4-hydroxy-N-methylanilino]-3-hydroxyphenyl]methanone.

Molecular Properties

Compound Name(3,3-difluoroazetidin-1-yl)-[4-[3-[[(2,4-dimethoxyphenyl)methyl-methylamino]methyl]-4-hydroxy-N-methylanilino]-3-hydroxyphenyl]methanone
PubChem CID163576858
Molecular FormulaC28H31F2N3O5
Molecular Weight527.57 g/mol
Exact Mass527.22
IUPAC Name(3,3-difluoroazetidin-1-yl)-[4-[3-[[(2,4-dimethoxyphenyl)methyl-methylamino]methyl]-4-hydroxy-N-methylanilino]-3-hydroxyphenyl]methanone
SMILESCOc1ccc(CN(C)Cc2cc(N(C)c3ccc(C(=O)N4CC(F)(F)C4)cc3O)ccc2O)c(OC)c1
InChIInChI=1S/C28H31F2N3O5/c1-31(14-19-5-8-22(37-3)13-26(19)38-4)15-20-11-21(7-10-24(20)34)32(2)23-9-6-18(12-25(23)35)27(36)33-16-28(29,30)17-33/h5-13,34-35H,14-17H2,1-4H3
InChIKeyGEFXYBDXUMTTFI-UHFFFAOYSA-N
XLogP4.61
TPSA85.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.57
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze (3,3-difluoroazetidin-1-yl)-[4-[3-[[(2,4-dimethoxyphenyl)methyl-methylamino]methyl]-4-hydroxy-N-methylanilino]-3-hydroxyphenyl]methanone with MolForge

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Related Compounds

(3,3-difluoroazetidin-1-yl)-(4-ethyl-3-methoxyphenyl)methanone
CID 166828507
2-[(2,4-dimethoxyphenyl)methyl-methylamino]acetic acid
CID 60712632
3-[(2,4-dimethoxyphenyl)methyl-methylamino]-1-(2,6-dimethoxy-4-pyridinyl)propan-1-one
CID 130407748
1-(4-chlorobenzoyl)-N-[(2,4-dimethoxyphenyl)methyl]-N-methylpiperidine-3-carboxamide
CID 112790483
N-(4-acetylphenyl)-2-[(2,4-dimethoxyphenyl)methyl-methylamino]acetamide
CID 9101527
5-[(2,4-dimethoxyphenyl)methyl-methylamino]pentan-2-one
CID 115236585
(2,4-dimethoxyphenyl)methyl-methylcarbamic acid
CID 115170960
2-[(2,4-dimethoxyphenyl)methyl-methylamino]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 8676266
N-[(2,4-dimethoxyphenyl)methyl]-2,4-dimethoxy-N-methylbenzamide
CID 18111734
(2,4-dimethoxyphenyl)methyl-methylcarbamothioic S-acid
CID 115170104
N-[(2,4-dimethoxyphenyl)methyl]-2,2,2-trifluoro-N-methylethanamine
CID 115257937
2-[(2,4-dimethoxyphenyl)methyl-methylamino]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 2698960

Frequently Asked Questions

What is the IUPAC name of (3,3-difluoroazetidin-1-yl)-[4-[3-[[(2,4-dimethoxyphenyl)methyl-methylamino]methyl]-4-hydroxy-N-methylanilino]-3-hydroxyphenyl]methanone?
The IUPAC name of (3,3-difluoroazetidin-1-yl)-[4-[3-[[(2,4-dimethoxyphenyl)methyl-methylamino]methyl]-4-hydroxy-N-methylanilino]-3-hydroxyphenyl]methanone (CID 163576858) is (3,3-difluoroazetidin-1-yl)-[4-[3-[[(2,4-dimethoxyphenyl)methyl-methylamino]methyl]-4-hydroxy-N-methylanilino]-3-hydroxyphenyl]methanone.
What is the SMILES notation for (3,3-difluoroazetidin-1-yl)-[4-[3-[[(2,4-dimethoxyphenyl)methyl-methylamino]methyl]-4-hydroxy-N-methylanilino]-3-hydroxyphenyl]methanone?
The canonical SMILES for (3,3-difluoroazetidin-1-yl)-[4-[3-[[(2,4-dimethoxyphenyl)methyl-methylamino]methyl]-4-hydroxy-N-methylanilino]-3-hydroxyphenyl]methanone is COc1ccc(CN(C)Cc2cc(N(C)c3ccc(C(=O)N4CC(F)(F)C4)cc3O)ccc2O)c(OC)c1.
What is the InChIKey of (3,3-difluoroazetidin-1-yl)-[4-[3-[[(2,4-dimethoxyphenyl)methyl-methylamino]methyl]-4-hydroxy-N-methylanilino]-3-hydroxyphenyl]methanone?
The InChIKey is GEFXYBDXUMTTFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2N3O5/c1-31(14-19-5-8-22(37-3)13-26(19)38-4)15-20-11-21(7-10-24(20)34)32(2)23-9-6-18(12-25(23)35)27(36)33-16-28(29,30)17-33/h5-13,34-35H,14-17H2,1-4H3.
What are the key properties of (3,3-difluoroazetidin-1-yl)-[4-[3-[[(2,4-dimethoxyphenyl)methyl-methylamino]methyl]-4-hydroxy-N-methylanilino]-3-hydroxyphenyl]methanone?
(3,3-difluoroazetidin-1-yl)-[4-[3-[[(2,4-dimethoxyphenyl)methyl-methylamino]methyl]-4-hydroxy-N-methylanilino]-3-hydroxyphenyl]methanone has a molecular weight of 527.57 g/mol, XLogP of 4.61, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluoroazetidin-1-yl)-[4-[3-[[(2,4-dimethoxyphenyl)methyl-methylamino]methyl]-4-hydroxy-N-methylanilino]-3-hydroxyphenyl]methanone is sourced from PubChem (CID 163576858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).