[6-[4-(difluoromethoxy)phenyl]-3-pyridinyl]methanamine;2-[[6-[4-(difluoromethoxy)phenyl]-3-pyridinyl]methyl]isoindole-1,3-dione

C34H26F4N4O4 — CID 167621213

IUPAC[6-[4-(difluoromethoxy)phenyl]-3-pyridinyl]methanamine;2-[[6-[4-(difluoromethoxy)phenyl]-3-pyridinyl]methyl]isoindole-1,3-dione
SMILESNCc1ccc(-c2ccc(OC(F)F)cc2)nc1.O=C1c2ccccc2C(=O)N1Cc1ccc(-c2ccc(OC(F)F)cc2)nc1
InChIInChI=1S/C21H14F2N2O3.C13H12F2N2O/c22-21(23)28-15-8-6-14(7-9-15)18-10-5-13(11-24-18)12-25-19(26)16-3-1-2-4-17(16)20(25)27;14-13(15)18-11-4-2-10(3-5-11)12-6-1-9(7-16)8-17-12/h1-11,21H,12H2;1-6,8,13H,7,16H2
InChIKeyMLSGHEMZQYWYSR-UHFFFAOYSA-N
MW630.60 g/mol
LogP6.95
Rot. Bonds9

About [6-[4-(difluoromethoxy)phenyl]-3-pyridinyl]methanamine;2-[[6-[4-(difluoromethoxy)phenyl]-3-pyridinyl]methyl]isoindole-1,3-dione

[6-[4-(difluoromethoxy)phenyl]-3-pyridinyl]methanamine;2-[[6-[4-(difluoromethoxy)phenyl]-3-pyridinyl]methyl]isoindole-1,3-dione (PubChem CID 167621213) has the molecular formula C34H26F4N4O4 and a molecular weight of 630.60 g/mol. Its IUPAC name is [6-[4-(difluoromethoxy)phenyl]-3-pyridinyl]methanamine;2-[[6-[4-(difluoromethoxy)phenyl]-3-pyridinyl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name[6-[4-(difluoromethoxy)phenyl]-3-pyridinyl]methanamine;2-[[6-[4-(difluoromethoxy)phenyl]-3-pyridinyl]methyl]isoindole-1,3-dione
PubChem CID167621213
Molecular FormulaC34H26F4N4O4
Molecular Weight630.60 g/mol
Exact Mass630.19
IUPAC Name[6-[4-(difluoromethoxy)phenyl]-3-pyridinyl]methanamine;2-[[6-[4-(difluoromethoxy)phenyl]-3-pyridinyl]methyl]isoindole-1,3-dione
SMILESNCc1ccc(-c2ccc(OC(F)F)cc2)nc1.O=C1c2ccccc2C(=O)N1Cc1ccc(-c2ccc(OC(F)F)cc2)nc1
InChIInChI=1S/C21H14F2N2O3.C13H12F2N2O/c22-21(23)28-15-8-6-14(7-9-15)18-10-5-13(11-24-18)12-25-19(26)16-3-1-2-4-17(16)20(25)27;14-13(15)18-11-4-2-10(3-5-11)12-6-1-9(7-16)8-17-12/h1-11,21H,12H2;1-6,8,13H,7,16H2
InChIKeyMLSGHEMZQYWYSR-UHFFFAOYSA-N
XLogP6.95
TPSA107.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.60
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[[4-(difluoromethoxy)phenyl]methyl]indole-2,3-dione
CID 171797054
2-[(4-phenylphenyl)methyl]isoindole-1,3-dione
CID 7663732
2-[(4-pyridin-2-yloxyphenyl)methyl]isoindole-1,3-dione
CID 58801143
2-(1,3-dioxoisoindol-2-yl)ethyl 4-(difluoromethoxy)benzoate
CID 2629528
2-[[6-chloro-5-[4-(hydroxymethyl)phenyl]-3-pyridinyl]methyl]isoindole-1,3-dione
CID 153418731
2-[(4-fluorophenyl)methyl]isoindole-1,3-dione
CID 2774444
6-[[4-(aminomethyl)phenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione
CID 60998117
2-[[4-(difluoromethylsulfanyl)phenyl]methyl]isoindole-1,3-dione
CID 52801221
2-[(5-ethoxy-2-pyridinyl)methyl]isoindole-1,3-dione
CID 71859722
2-[[4-(4-chlorobut-2-ynoxy)phenyl]methyl]isoindole-1,3-dione
CID 53406474
(4E)-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2-[(4-methoxyphenyl)methyl]isoquinoline-1,3-dione
CID 2457319
(2S,3R)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]pentanoic acid
CID 25008173

Frequently Asked Questions

What is the IUPAC name of [6-[4-(difluoromethoxy)phenyl]-3-pyridinyl]methanamine;2-[[6-[4-(difluoromethoxy)phenyl]-3-pyridinyl]methyl]isoindole-1,3-dione?
The IUPAC name of [6-[4-(difluoromethoxy)phenyl]-3-pyridinyl]methanamine;2-[[6-[4-(difluoromethoxy)phenyl]-3-pyridinyl]methyl]isoindole-1,3-dione (CID 167621213) is [6-[4-(difluoromethoxy)phenyl]-3-pyridinyl]methanamine;2-[[6-[4-(difluoromethoxy)phenyl]-3-pyridinyl]methyl]isoindole-1,3-dione.
What is the SMILES notation for [6-[4-(difluoromethoxy)phenyl]-3-pyridinyl]methanamine;2-[[6-[4-(difluoromethoxy)phenyl]-3-pyridinyl]methyl]isoindole-1,3-dione?
The canonical SMILES for [6-[4-(difluoromethoxy)phenyl]-3-pyridinyl]methanamine;2-[[6-[4-(difluoromethoxy)phenyl]-3-pyridinyl]methyl]isoindole-1,3-dione is NCc1ccc(-c2ccc(OC(F)F)cc2)nc1.O=C1c2ccccc2C(=O)N1Cc1ccc(-c2ccc(OC(F)F)cc2)nc1.
What is the InChIKey of [6-[4-(difluoromethoxy)phenyl]-3-pyridinyl]methanamine;2-[[6-[4-(difluoromethoxy)phenyl]-3-pyridinyl]methyl]isoindole-1,3-dione?
The InChIKey is MLSGHEMZQYWYSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F2N2O3.C13H12F2N2O/c22-21(23)28-15-8-6-14(7-9-15)18-10-5-13(11-24-18)12-25-19(26)16-3-1-2-4-17(16)20(25)27;14-13(15)18-11-4-2-10(3-5-11)12-6-1-9(7-16)8-17-12/h1-11,21H,12H2;1-6,8,13H,7,16H2.
What are the key properties of [6-[4-(difluoromethoxy)phenyl]-3-pyridinyl]methanamine;2-[[6-[4-(difluoromethoxy)phenyl]-3-pyridinyl]methyl]isoindole-1,3-dione?
[6-[4-(difluoromethoxy)phenyl]-3-pyridinyl]methanamine;2-[[6-[4-(difluoromethoxy)phenyl]-3-pyridinyl]methyl]isoindole-1,3-dione has a molecular weight of 630.60 g/mol, XLogP of 6.95, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-(difluoromethoxy)phenyl]-3-pyridinyl]methanamine;2-[[6-[4-(difluoromethoxy)phenyl]-3-pyridinyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 167621213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).