bis([3-(difluoromethoxy)phenyl]methanamine);pyridine;pyridine-2,4-dicarboxylic acid

C28H28F4N4O6 — CID 171925931

IUPACbis([3-(difluoromethoxy)phenyl]methanamine);pyridine;pyridine-2,4-dicarboxylic acid
SMILESNCc1cccc(OC(F)F)c1.NCc1cccc(OC(F)F)c1.O=C(O)c1ccnc(C(=O)O)c1.c1ccncc1
InChIInChI=1S/2C8H9F2NO.C7H5NO4.C5H5N/c2*9-8(10)12-7-3-1-2-6(4-7)5-11;9-6(10)4-1-2-8-5(3-4)7(11)12;1-2-4-6-5-3-1/h2*1-4,8H,5,11H2;1-3H,(H,9,10)(H,11,12);1-5H
InChIKeyWXGNLMOMXIZUDD-UHFFFAOYSA-N
MW592.55 g/mol
LogP5.05
Rot. Bonds8

About bis([3-(difluoromethoxy)phenyl]methanamine);pyridine;pyridine-2,4-dicarboxylic acid

bis([3-(difluoromethoxy)phenyl]methanamine);pyridine;pyridine-2,4-dicarboxylic acid (PubChem CID 171925931) has the molecular formula C28H28F4N4O6 and a molecular weight of 592.55 g/mol. Its IUPAC name is bis([3-(difluoromethoxy)phenyl]methanamine);pyridine;pyridine-2,4-dicarboxylic acid.

Molecular Properties

Compound Namebis([3-(difluoromethoxy)phenyl]methanamine);pyridine;pyridine-2,4-dicarboxylic acid
PubChem CID171925931
Molecular FormulaC28H28F4N4O6
Molecular Weight592.55 g/mol
Exact Mass592.19
IUPAC Namebis([3-(difluoromethoxy)phenyl]methanamine);pyridine;pyridine-2,4-dicarboxylic acid
SMILESNCc1cccc(OC(F)F)c1.NCc1cccc(OC(F)F)c1.O=C(O)c1ccnc(C(=O)O)c1.c1ccncc1
InChIInChI=1S/2C8H9F2NO.C7H5NO4.C5H5N/c2*9-8(10)12-7-3-1-2-6(4-7)5-11;9-6(10)4-1-2-8-5(3-4)7(11)12;1-2-4-6-5-3-1/h2*1-4,8H,5,11H2;1-3H,(H,9,10)(H,11,12);1-5H
InChIKeyWXGNLMOMXIZUDD-UHFFFAOYSA-N
XLogP5.05
TPSA170.88 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.55
LogP ≤ 55.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(3-methoxyphenyl)methyl]-2-[3-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 44527388
Picolinic acid, 5-(alpha,alpha,alpha-trifluoro-m-tolyloxy)-
CID 3055225
Picolinic acid, 5-(alpha,alpha,alpha-trifluoro-o-tolyloxy)-, calcium salt (2:1)
CID 24841933
2-N,4-N-bis[[3-(trifluoromethoxy)phenyl]methyl]pyridine-2,4-dicarboxamide
CID 10142418
5-[4-(2'-Fluoro-2-trifluoromethyl-biphenyl-4-yloxymethyl)-phenyl]-pyridine-2-carboxylic acid
CID 15953857
5-[3-Fluoro-4-[[4-(2-fluorophenyl)-3-(trifluoromethyl)phenoxy]methyl]phenyl]pyridine-2-carboxylic acid
CID 16046767
5-[4-[[4-(2-Fluorophenyl)-3-(trifluoromethyl)phenoxy]methyl]phenoxy]pyridine-2-carboxylic acid
CID 16046876
5-[3-[[4-(2-Fluorophenyl)-3-(trifluoromethyl)phenoxy]methyl]phenyl]pyridine-2-carboxylic acid
CID 16047088
5-[2-Fluoro-4-(2-trifluoromethyl-biphenyl-4-yloxymethyl)-phenyl]-pyridine-2-carboxylic acid
CID 16048140
5-[2-Fluoro-4-[[4-(2-fluorophenyl)-3-(trifluoromethyl)phenoxy]methyl]phenyl]pyridine-2-carboxylic acid
CID 16048357
5-[4-[[4-Phenyl-3-(trifluoromethyl)phenoxy]methyl]phenyl]pyridine-2-carboxylic acid
CID 16048358
6-[2-[2-[(2,4-Difluorophenyl)methoxy]-5-(trifluoromethyl)-3-pyridinyl]cyclopenten-1-yl]pyridine-2-carboxylic acid
CID 57862056

Frequently Asked Questions

What is the IUPAC name of bis([3-(difluoromethoxy)phenyl]methanamine);pyridine;pyridine-2,4-dicarboxylic acid?
The IUPAC name of bis([3-(difluoromethoxy)phenyl]methanamine);pyridine;pyridine-2,4-dicarboxylic acid (CID 171925931) is bis([3-(difluoromethoxy)phenyl]methanamine);pyridine;pyridine-2,4-dicarboxylic acid.
What is the SMILES notation for bis([3-(difluoromethoxy)phenyl]methanamine);pyridine;pyridine-2,4-dicarboxylic acid?
The canonical SMILES for bis([3-(difluoromethoxy)phenyl]methanamine);pyridine;pyridine-2,4-dicarboxylic acid is NCc1cccc(OC(F)F)c1.NCc1cccc(OC(F)F)c1.O=C(O)c1ccnc(C(=O)O)c1.c1ccncc1.
What is the InChIKey of bis([3-(difluoromethoxy)phenyl]methanamine);pyridine;pyridine-2,4-dicarboxylic acid?
The InChIKey is WXGNLMOMXIZUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H9F2NO.C7H5NO4.C5H5N/c2*9-8(10)12-7-3-1-2-6(4-7)5-11;9-6(10)4-1-2-8-5(3-4)7(11)12;1-2-4-6-5-3-1/h2*1-4,8H,5,11H2;1-3H,(H,9,10)(H,11,12);1-5H.
What are the key properties of bis([3-(difluoromethoxy)phenyl]methanamine);pyridine;pyridine-2,4-dicarboxylic acid?
bis([3-(difluoromethoxy)phenyl]methanamine);pyridine;pyridine-2,4-dicarboxylic acid has a molecular weight of 592.55 g/mol, XLogP of 5.05, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis([3-(difluoromethoxy)phenyl]methanamine);pyridine;pyridine-2,4-dicarboxylic acid is sourced from PubChem (CID 171925931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).