N-[3-[2-(2-hydroxyethoxy)-6-(4-hydroxyoxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

C26H26F3N3O5 — CID 134609359

IUPACN-[3-[2-(2-hydroxyethoxy)-6-(4-hydroxyoxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(OCCO)nc(C2(O)CCOCC2)c1
InChIInChI=1S/C26H26F3N3O5/c1-16-2-3-19(31-24(34)17-4-7-30-22(12-17)26(27,28)29)15-20(16)18-13-21(25(35)5-9-36-10-6-25)32-23(14-18)37-11-8-33/h2-4,7,12-15,33,35H,5-6,8-11H2,1H3,(H,31,34)
InChIKeyVKJOSCAQEWNNDD-UHFFFAOYSA-N
MW517.50 g/mol
LogP4.09
Rot. Bonds7

About N-[3-[2-(2-hydroxyethoxy)-6-(4-hydroxyoxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

N-[3-[2-(2-hydroxyethoxy)-6-(4-hydroxyoxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 134609359) has the molecular formula C26H26F3N3O5 and a molecular weight of 517.50 g/mol. Its IUPAC name is N-[3-[2-(2-hydroxyethoxy)-6-(4-hydroxyoxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[2-(2-hydroxyethoxy)-6-(4-hydroxyoxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
PubChem CID134609359
Molecular FormulaC26H26F3N3O5
Molecular Weight517.50 g/mol
Exact Mass517.18
IUPAC NameN-[3-[2-(2-hydroxyethoxy)-6-(4-hydroxyoxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(OCCO)nc(C2(O)CCOCC2)c1
InChIInChI=1S/C26H26F3N3O5/c1-16-2-3-19(31-24(34)17-4-7-30-22(12-17)26(27,28)29)15-20(16)18-13-21(25(35)5-9-36-10-6-25)32-23(14-18)37-11-8-33/h2-4,7,12-15,33,35H,5-6,8-11H2,1H3,(H,31,34)
InChIKeyVKJOSCAQEWNNDD-UHFFFAOYSA-N
XLogP4.09
TPSA113.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.50
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(2-hydroxyethoxy)-6-(4-hydroxyoxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The IUPAC name of N-[3-[2-(2-hydroxyethoxy)-6-(4-hydroxyoxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (CID 134609359) is N-[3-[2-(2-hydroxyethoxy)-6-(4-hydroxyoxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[3-[2-(2-hydroxyethoxy)-6-(4-hydroxyoxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The canonical SMILES for N-[3-[2-(2-hydroxyethoxy)-6-(4-hydroxyoxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(OCCO)nc(C2(O)CCOCC2)c1.
What is the InChIKey of N-[3-[2-(2-hydroxyethoxy)-6-(4-hydroxyoxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The InChIKey is VKJOSCAQEWNNDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N3O5/c1-16-2-3-19(31-24(34)17-4-7-30-22(12-17)26(27,28)29)15-20(16)18-13-21(25(35)5-9-36-10-6-25)32-23(14-18)37-11-8-33/h2-4,7,12-15,33,35H,5-6,8-11H2,1H3,(H,31,34).
What are the key properties of N-[3-[2-(2-hydroxyethoxy)-6-(4-hydroxyoxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
N-[3-[2-(2-hydroxyethoxy)-6-(4-hydroxyoxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 517.50 g/mol, XLogP of 4.09, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(2-hydroxyethoxy)-6-(4-hydroxyoxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 134609359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).