bis(2,2-difluoro-N-[3-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-1,3-benzodioxole-5-carboxamide);2,2-difluoro-N-[4-methyl-3-(2-morpholin-4-yl-6-propoxy-4-pyridinyl)phenyl]-1,3-benzodioxole-5-carboxamide;4-methyl-3-(2-morpholin-4-yl-6-propoxy-4-pyridinyl)aniline

C98H102F6N12O19 — CID 164977664

IUPACbis(2,2-difluoro-N-[3-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-1,3-benzodioxole-5-carboxamide);2,2-difluoro-N-[4-methyl-3-(2-morpholin-4-yl-6-propoxy-4-pyridinyl)phenyl]-1,3-benzodioxole-5-carboxamide;4-methyl-3-(2-morpholin-4-yl-6-propoxy-4-pyridinyl)aniline
SMILESCCCOc1cc(-c2cc(N)ccc2C)cc(N2CCOCC2)n1.CCCOc1cc(-c2cc(NC(=O)c3ccc4c(c3)OC(F)(F)O4)ccc2C)cc(N2CCOCC2)n1.Cc1ccc(NC(=O)c2ccc3c(c2)OC(F)(F)O3)cc1-c1cc(OCCO)nc(N2CCOCC2)c1.Cc1ccc(NC(=O)c2ccc3c(c2)OC(F)(F)O3)cc1-c1cc(OCCO)nc(N2CCOCC2)c1
InChIInChI=1S/C27H27F2N3O5.2C26H25F2N3O6.C19H25N3O2/c1-3-10-35-25-15-19(14-24(31-25)32-8-11-34-12-9-32)21-16-20(6-4-17(21)2)30-26(33)18-5-7-22-23(13-18)37-27(28,29)36-22;2*1-16-2-4-19(29-25(33)17-3-5-21-22(12-17)37-26(27,28)36-21)15-20(16)18-13-23(31-6-9-34-10-7-31)30-24(14-18)35-11-8-32;1-3-8-24-19-12-15(17-13-16(20)5-4-14(17)2)11-18(21-19)22-6-9-23-10-7-22/h4-7,13-16H,3,8-12H2,1-2H3,(H,30,33);2*2-5,12-15,32H,6-11H2,1H3,(H,29,33);4-5,11-13H,3,6-10,20H2,1-2H3
InChIKeyFADONIOBSLLIPO-UHFFFAOYSA-N
MW1865.95 g/mol
LogP16.20
Rot. Bonds26

About bis(2,2-difluoro-N-[3-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-1,3-benzodioxole-5-carboxamide);2,2-difluoro-N-[4-methyl-3-(2-morpholin-4-yl-6-propoxy-4-pyridinyl)phenyl]-1,3-benzodioxole-5-carboxamide;4-methyl-3-(2-morpholin-4-yl-6-propoxy-4-pyridinyl)aniline

bis(2,2-difluoro-N-[3-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-1,3-benzodioxole-5-carboxamide);2,2-difluoro-N-[4-methyl-3-(2-morpholin-4-yl-6-propoxy-4-pyridinyl)phenyl]-1,3-benzodioxole-5-carboxamide;4-methyl-3-(2-morpholin-4-yl-6-propoxy-4-pyridinyl)aniline (PubChem CID 164977664) has the molecular formula C98H102F6N12O19 and a molecular weight of 1865.95 g/mol. Its IUPAC name is bis(2,2-difluoro-N-[3-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-1,3-benzodioxole-5-carboxamide);2,2-difluoro-N-[4-methyl-3-(2-morpholin-4-yl-6-propoxy-4-pyridinyl)phenyl]-1,3-benzodioxole-5-carboxamide;4-methyl-3-(2-morpholin-4-yl-6-propoxy-4-pyridinyl)aniline.

Molecular Properties

Compound Namebis(2,2-difluoro-N-[3-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-1,3-benzodioxole-5-carboxamide);2,2-difluoro-N-[4-methyl-3-(2-morpholin-4-yl-6-propoxy-4-pyridinyl)phenyl]-1,3-benzodioxole-5-carboxamide;4-methyl-3-(2-morpholin-4-yl-6-propoxy-4-pyridinyl)aniline
PubChem CID164977664
Molecular FormulaC98H102F6N12O19
Molecular Weight1865.95 g/mol
Exact Mass1864.73
IUPAC Namebis(2,2-difluoro-N-[3-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-1,3-benzodioxole-5-carboxamide);2,2-difluoro-N-[4-methyl-3-(2-morpholin-4-yl-6-propoxy-4-pyridinyl)phenyl]-1,3-benzodioxole-5-carboxamide;4-methyl-3-(2-morpholin-4-yl-6-propoxy-4-pyridinyl)aniline
SMILESCCCOc1cc(-c2cc(N)ccc2C)cc(N2CCOCC2)n1.CCCOc1cc(-c2cc(NC(=O)c3ccc4c(c3)OC(F)(F)O4)ccc2C)cc(N2CCOCC2)n1.Cc1ccc(NC(=O)c2ccc3c(c2)OC(F)(F)O3)cc1-c1cc(OCCO)nc(N2CCOCC2)c1.Cc1ccc(NC(=O)c2ccc3c(c2)OC(F)(F)O3)cc1-c1cc(OCCO)nc(N2CCOCC2)c1
InChIInChI=1S/C27H27F2N3O5.2C26H25F2N3O6.C19H25N3O2/c1-3-10-35-25-15-19(14-24(31-25)32-8-11-34-12-9-32)21-16-20(6-4-17(21)2)30-26(33)18-5-7-22-23(13-18)37-27(28,29)36-22;2*1-16-2-4-19(29-25(33)17-3-5-21-22(12-17)37-26(27,28)36-21)15-20(16)18-13-23(31-6-9-34-10-7-31)30-24(14-18)35-11-8-32;1-3-8-24-19-12-15(17-13-16(20)5-4-14(17)2)11-18(21-19)22-6-9-23-10-7-22/h4-7,13-16H,3,8-12H2,1-2H3,(H,30,33);2*2-5,12-15,32H,6-11H2,1H3,(H,29,33);4-5,11-13H,3,6-10,20H2,1-2H3
InChIKeyFADONIOBSLLIPO-UHFFFAOYSA-N
XLogP16.20
TPSA347.52 Ų
H-Bond Donors6
H-Bond Acceptors28
Rotatable Bonds26
Heavy Atoms135
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001865.95
LogP ≤ 516.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze bis(2,2-difluoro-N-[3-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-1,3-benzodioxole-5-carboxamide);2,2-difluoro-N-[4-methyl-3-(2-morpholin-4-yl-6-propoxy-4-pyridinyl)phenyl]-1,3-benzodioxole-5-carboxamide;4-methyl-3-(2-morpholin-4-yl-6-propoxy-4-pyridinyl)aniline with MolForge

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Related Compounds

6-cyclopropyl-N-[3-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyridazine-4-carboxamide
CID 90460796
5-chloro-N-[3-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyridazine-3-carboxamide
CID 176803137
N-[4-methyl-3-[2-morpholin-4-yl-6-[2-(oxan-2-yloxy)ethoxy]-4-pyridinyl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 164758575
3-cyclopropylidene-N-[3-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide
CID 155160644
3-hydroxy-N-[3-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-4-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
CID 155160907
(3S)-N-[3-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethoxy)pyrrolidine-1-carboxamide
CID 155160905
N-[4-methyl-3-[2-morpholin-4-yl-6-[2-(oxan-2-yloxy)ethoxy]-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 162767272
N-[4-methyl-3-[2-morpholin-4-yl-6-[[(2R)-pyrrolidin-2-yl]methoxy]-4-pyridinyl]phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide
CID 118887152
N-[3-[2-[(2R)-2-hydroxy-3-methoxypropoxy]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide
CID 155700189
N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;ethane
CID 163255645
5-acetyl-2,3-dihydroinden-1-one;1-(2-bromo-1,1-difluoro-2,3-dihydroinden-5-yl)ethanone;1,1-difluoro-2,3-dihydroindene-5-carboxylic acid;1-(1,1-difluoro-2,3-dihydroinden-5-yl)ethanone;1,1-difluoro-N-[3-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2,3-dihydroindene-5-carboxamide;1-(1,1-difluoroinden-5-yl)ethanone;1-spiro[1,3-dithiolane-2,1'-2,3-dihydroindene]-5'-ylethanone
CID 164951554
2-[[4-[5-(2,3-dihydro-1H-inden-1-ylamino)-2-methylphenyl]-6-morpholin-4-yl-2-pyridinyl]oxy]ethanol;formamide
CID 168928447

Frequently Asked Questions

What is the IUPAC name of bis(2,2-difluoro-N-[3-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-1,3-benzodioxole-5-carboxamide);2,2-difluoro-N-[4-methyl-3-(2-morpholin-4-yl-6-propoxy-4-pyridinyl)phenyl]-1,3-benzodioxole-5-carboxamide;4-methyl-3-(2-morpholin-4-yl-6-propoxy-4-pyridinyl)aniline?
The IUPAC name of bis(2,2-difluoro-N-[3-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-1,3-benzodioxole-5-carboxamide);2,2-difluoro-N-[4-methyl-3-(2-morpholin-4-yl-6-propoxy-4-pyridinyl)phenyl]-1,3-benzodioxole-5-carboxamide;4-methyl-3-(2-morpholin-4-yl-6-propoxy-4-pyridinyl)aniline (CID 164977664) is bis(2,2-difluoro-N-[3-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-1,3-benzodioxole-5-carboxamide);2,2-difluoro-N-[4-methyl-3-(2-morpholin-4-yl-6-propoxy-4-pyridinyl)phenyl]-1,3-benzodioxole-5-carboxamide;4-methyl-3-(2-morpholin-4-yl-6-propoxy-4-pyridinyl)aniline.
What is the SMILES notation for bis(2,2-difluoro-N-[3-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-1,3-benzodioxole-5-carboxamide);2,2-difluoro-N-[4-methyl-3-(2-morpholin-4-yl-6-propoxy-4-pyridinyl)phenyl]-1,3-benzodioxole-5-carboxamide;4-methyl-3-(2-morpholin-4-yl-6-propoxy-4-pyridinyl)aniline?
The canonical SMILES for bis(2,2-difluoro-N-[3-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-1,3-benzodioxole-5-carboxamide);2,2-difluoro-N-[4-methyl-3-(2-morpholin-4-yl-6-propoxy-4-pyridinyl)phenyl]-1,3-benzodioxole-5-carboxamide;4-methyl-3-(2-morpholin-4-yl-6-propoxy-4-pyridinyl)aniline is CCCOc1cc(-c2cc(N)ccc2C)cc(N2CCOCC2)n1.CCCOc1cc(-c2cc(NC(=O)c3ccc4c(c3)OC(F)(F)O4)ccc2C)cc(N2CCOCC2)n1.Cc1ccc(NC(=O)c2ccc3c(c2)OC(F)(F)O3)cc1-c1cc(OCCO)nc(N2CCOCC2)c1.Cc1ccc(NC(=O)c2ccc3c(c2)OC(F)(F)O3)cc1-c1cc(OCCO)nc(N2CCOCC2)c1.
What is the InChIKey of bis(2,2-difluoro-N-[3-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-1,3-benzodioxole-5-carboxamide);2,2-difluoro-N-[4-methyl-3-(2-morpholin-4-yl-6-propoxy-4-pyridinyl)phenyl]-1,3-benzodioxole-5-carboxamide;4-methyl-3-(2-morpholin-4-yl-6-propoxy-4-pyridinyl)aniline?
The InChIKey is FADONIOBSLLIPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N3O5.2C26H25F2N3O6.C19H25N3O2/c1-3-10-35-25-15-19(14-24(31-25)32-8-11-34-12-9-32)21-16-20(6-4-17(21)2)30-26(33)18-5-7-22-23(13-18)37-27(28,29)36-22;2*1-16-2-4-19(29-25(33)17-3-5-21-22(12-17)37-26(27,28)36-21)15-20(16)18-13-23(31-6-9-34-10-7-31)30-24(14-18)35-11-8-32;1-3-8-24-19-12-15(17-13-16(20)5-4-14(17)2)11-18(21-19)22-6-9-23-10-7-22/h4-7,13-16H,3,8-12H2,1-2H3,(H,30,33);2*2-5,12-15,32H,6-11H2,1H3,(H,29,33);4-5,11-13H,3,6-10,20H2,1-2H3.
What are the key properties of bis(2,2-difluoro-N-[3-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-1,3-benzodioxole-5-carboxamide);2,2-difluoro-N-[4-methyl-3-(2-morpholin-4-yl-6-propoxy-4-pyridinyl)phenyl]-1,3-benzodioxole-5-carboxamide;4-methyl-3-(2-morpholin-4-yl-6-propoxy-4-pyridinyl)aniline?
bis(2,2-difluoro-N-[3-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-1,3-benzodioxole-5-carboxamide);2,2-difluoro-N-[4-methyl-3-(2-morpholin-4-yl-6-propoxy-4-pyridinyl)phenyl]-1,3-benzodioxole-5-carboxamide;4-methyl-3-(2-morpholin-4-yl-6-propoxy-4-pyridinyl)aniline has a molecular weight of 1865.95 g/mol, XLogP of 16.20, 26 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2-difluoro-N-[3-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-1,3-benzodioxole-5-carboxamide);2,2-difluoro-N-[4-methyl-3-(2-morpholin-4-yl-6-propoxy-4-pyridinyl)phenyl]-1,3-benzodioxole-5-carboxamide;4-methyl-3-(2-morpholin-4-yl-6-propoxy-4-pyridinyl)aniline is sourced from PubChem (CID 164977664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).