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

C100H110F2N12O19 — CID 164970790

IUPAC2,2-difluoro-N-[3-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-1,3-benzodioxole-5-carboxamide;N-[3-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;4-methyl-3-(2-morpholin-4-yl-6-propoxy-4-pyridinyl)aniline;N-[4-methyl-3-(2-morpholin-4-yl-6-propoxy-4-pyridinyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCCCOc1cc(-c2cc(N)ccc2C)cc(N2CCOCC2)n1.CCCOc1cc(-c2cc(NC(=O)c3ccc4c(c3)OCCO4)ccc2C)cc(N2CCOCC2)n1.Cc1ccc(NC(=O)c2ccc3c(c2)OC(F)(F)O3)cc1-c1cc(OCCO)nc(N2CCOCC2)c1.Cc1ccc(NC(=O)c2ccc3c(c2)OCCO3)cc1-c1cc(OCCO)nc(N2CCOCC2)c1
InChIInChI=1S/C28H31N3O5.C27H29N3O6.C26H25F2N3O6.C19H25N3O2/c1-3-10-36-27-17-21(16-26(30-27)31-8-11-33-12-9-31)23-18-22(6-4-19(23)2)29-28(32)20-5-7-24-25(15-20)35-14-13-34-24;1-18-2-4-21(28-27(32)19-3-5-23-24(14-19)35-13-12-34-23)17-22(18)20-15-25(30-6-9-33-10-7-30)29-26(16-20)36-11-8-31;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/h4-7,15-18H,3,8-14H2,1-2H3,(H,29,32);2-5,14-17,31H,6-13H2,1H3,(H,28,32);2-5,12-15,32H,6-11H2,1H3,(H,29,33);4-5,11-13H,3,6-10,20H2,1-2H3
InChIKeyDCAVCSMDVLPCBU-UHFFFAOYSA-N
MW1822.04 g/mol
LogP15.10
Rot. Bonds26

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

2,2-difluoro-N-[3-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-1,3-benzodioxole-5-carboxamide;N-[3-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;4-methyl-3-(2-morpholin-4-yl-6-propoxy-4-pyridinyl)aniline;N-[4-methyl-3-(2-morpholin-4-yl-6-propoxy-4-pyridinyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 164970790) has the molecular formula C100H110F2N12O19 and a molecular weight of 1822.04 g/mol. Its IUPAC name is 2,2-difluoro-N-[3-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-1,3-benzodioxole-5-carboxamide;N-[3-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;4-methyl-3-(2-morpholin-4-yl-6-propoxy-4-pyridinyl)aniline;N-[4-methyl-3-(2-morpholin-4-yl-6-propoxy-4-pyridinyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound Name2,2-difluoro-N-[3-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-1,3-benzodioxole-5-carboxamide;N-[3-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;4-methyl-3-(2-morpholin-4-yl-6-propoxy-4-pyridinyl)aniline;N-[4-methyl-3-(2-morpholin-4-yl-6-propoxy-4-pyridinyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID164970790
Molecular FormulaC100H110F2N12O19
Molecular Weight1822.04 g/mol
Exact Mass1820.80
IUPAC Name2,2-difluoro-N-[3-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-1,3-benzodioxole-5-carboxamide;N-[3-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;4-methyl-3-(2-morpholin-4-yl-6-propoxy-4-pyridinyl)aniline;N-[4-methyl-3-(2-morpholin-4-yl-6-propoxy-4-pyridinyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCCCOc1cc(-c2cc(N)ccc2C)cc(N2CCOCC2)n1.CCCOc1cc(-c2cc(NC(=O)c3ccc4c(c3)OCCO4)ccc2C)cc(N2CCOCC2)n1.Cc1ccc(NC(=O)c2ccc3c(c2)OC(F)(F)O3)cc1-c1cc(OCCO)nc(N2CCOCC2)c1.Cc1ccc(NC(=O)c2ccc3c(c2)OCCO3)cc1-c1cc(OCCO)nc(N2CCOCC2)c1
InChIInChI=1S/C28H31N3O5.C27H29N3O6.C26H25F2N3O6.C19H25N3O2/c1-3-10-36-27-17-21(16-26(30-27)31-8-11-33-12-9-31)23-18-22(6-4-19(23)2)29-28(32)20-5-7-24-25(15-20)35-14-13-34-24;1-18-2-4-21(28-27(32)19-3-5-23-24(14-19)35-13-12-34-23)17-22(18)20-15-25(30-6-9-33-10-7-30)29-26(16-20)36-11-8-31;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/h4-7,15-18H,3,8-14H2,1-2H3,(H,29,32);2-5,14-17,31H,6-13H2,1H3,(H,28,32);2-5,12-15,32H,6-11H2,1H3,(H,29,33);4-5,11-13H,3,6-10,20H2,1-2H3
InChIKeyDCAVCSMDVLPCBU-UHFFFAOYSA-N
XLogP15.10
TPSA347.52 Ų
H-Bond Donors6
H-Bond Acceptors28
Rotatable Bonds26
Heavy Atoms133
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001822.04
LogP ≤ 515.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[3-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-1,3-benzodioxole-5-carboxamide;N-[3-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;4-methyl-3-(2-morpholin-4-yl-6-propoxy-4-pyridinyl)aniline;N-[4-methyl-3-(2-morpholin-4-yl-6-propoxy-4-pyridinyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of 2,2-difluoro-N-[3-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-1,3-benzodioxole-5-carboxamide;N-[3-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;4-methyl-3-(2-morpholin-4-yl-6-propoxy-4-pyridinyl)aniline;N-[4-methyl-3-(2-morpholin-4-yl-6-propoxy-4-pyridinyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 164970790) is 2,2-difluoro-N-[3-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-1,3-benzodioxole-5-carboxamide;N-[3-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;4-methyl-3-(2-morpholin-4-yl-6-propoxy-4-pyridinyl)aniline;N-[4-methyl-3-(2-morpholin-4-yl-6-propoxy-4-pyridinyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for 2,2-difluoro-N-[3-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-1,3-benzodioxole-5-carboxamide;N-[3-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;4-methyl-3-(2-morpholin-4-yl-6-propoxy-4-pyridinyl)aniline;N-[4-methyl-3-(2-morpholin-4-yl-6-propoxy-4-pyridinyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for 2,2-difluoro-N-[3-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-1,3-benzodioxole-5-carboxamide;N-[3-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;4-methyl-3-(2-morpholin-4-yl-6-propoxy-4-pyridinyl)aniline;N-[4-methyl-3-(2-morpholin-4-yl-6-propoxy-4-pyridinyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is CCCOc1cc(-c2cc(N)ccc2C)cc(N2CCOCC2)n1.CCCOc1cc(-c2cc(NC(=O)c3ccc4c(c3)OCCO4)ccc2C)cc(N2CCOCC2)n1.Cc1ccc(NC(=O)c2ccc3c(c2)OC(F)(F)O3)cc1-c1cc(OCCO)nc(N2CCOCC2)c1.Cc1ccc(NC(=O)c2ccc3c(c2)OCCO3)cc1-c1cc(OCCO)nc(N2CCOCC2)c1.
What is the InChIKey of 2,2-difluoro-N-[3-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-1,3-benzodioxole-5-carboxamide;N-[3-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;4-methyl-3-(2-morpholin-4-yl-6-propoxy-4-pyridinyl)aniline;N-[4-methyl-3-(2-morpholin-4-yl-6-propoxy-4-pyridinyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is DCAVCSMDVLPCBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O5.C27H29N3O6.C26H25F2N3O6.C19H25N3O2/c1-3-10-36-27-17-21(16-26(30-27)31-8-11-33-12-9-31)23-18-22(6-4-19(23)2)29-28(32)20-5-7-24-25(15-20)35-14-13-34-24;1-18-2-4-21(28-27(32)19-3-5-23-24(14-19)35-13-12-34-23)17-22(18)20-15-25(30-6-9-33-10-7-30)29-26(16-20)36-11-8-31;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/h4-7,15-18H,3,8-14H2,1-2H3,(H,29,32);2-5,14-17,31H,6-13H2,1H3,(H,28,32);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 2,2-difluoro-N-[3-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-1,3-benzodioxole-5-carboxamide;N-[3-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;4-methyl-3-(2-morpholin-4-yl-6-propoxy-4-pyridinyl)aniline;N-[4-methyl-3-(2-morpholin-4-yl-6-propoxy-4-pyridinyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
2,2-difluoro-N-[3-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-1,3-benzodioxole-5-carboxamide;N-[3-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;4-methyl-3-(2-morpholin-4-yl-6-propoxy-4-pyridinyl)aniline;N-[4-methyl-3-(2-morpholin-4-yl-6-propoxy-4-pyridinyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 1822.04 g/mol, XLogP of 15.10, 26 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-[3-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-1,3-benzodioxole-5-carboxamide;N-[3-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;4-methyl-3-(2-morpholin-4-yl-6-propoxy-4-pyridinyl)aniline;N-[4-methyl-3-(2-morpholin-4-yl-6-propoxy-4-pyridinyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 164970790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).