N-[3-[2-(2-hydroxyethylamino)-6-(3-methoxyoxetan-3-yl)-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide

C26H26F3N3O4 — CID 134609553

IUPACN-[3-[2-(2-hydroxyethylamino)-6-(3-methoxyoxetan-3-yl)-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCOC1(c2cc(-c3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)cc(NCCO)n2)COC1
InChIInChI=1S/C26H26F3N3O4/c1-16-6-7-20(31-24(34)17-4-3-5-19(10-17)26(27,28)29)13-21(16)18-11-22(25(35-2)14-36-15-25)32-23(12-18)30-8-9-33/h3-7,10-13,33H,8-9,14-15H2,1-2H3,(H,30,32)(H,31,34)
InChIKeyHHYBGGHNCKGCTI-UHFFFAOYSA-N
MW501.51 g/mol
LogP4.60
Rot. Bonds8

About N-[3-[2-(2-hydroxyethylamino)-6-(3-methoxyoxetan-3-yl)-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide

N-[3-[2-(2-hydroxyethylamino)-6-(3-methoxyoxetan-3-yl)-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 134609553) has the molecular formula C26H26F3N3O4 and a molecular weight of 501.51 g/mol. Its IUPAC name is N-[3-[2-(2-hydroxyethylamino)-6-(3-methoxyoxetan-3-yl)-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[2-(2-hydroxyethylamino)-6-(3-methoxyoxetan-3-yl)-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
PubChem CID134609553
Molecular FormulaC26H26F3N3O4
Molecular Weight501.51 g/mol
Exact Mass501.19
IUPAC NameN-[3-[2-(2-hydroxyethylamino)-6-(3-methoxyoxetan-3-yl)-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCOC1(c2cc(-c3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)cc(NCCO)n2)COC1
InChIInChI=1S/C26H26F3N3O4/c1-16-6-7-20(31-24(34)17-4-3-5-19(10-17)26(27,28)29)13-21(16)18-11-22(25(35-2)14-36-15-25)32-23(12-18)30-8-9-33/h3-7,10-13,33H,8-9,14-15H2,1-2H3,(H,30,32)(H,31,34)
InChIKeyHHYBGGHNCKGCTI-UHFFFAOYSA-N
XLogP4.60
TPSA92.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.51
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(2-hydroxyethylamino)-6-(3-methoxyoxetan-3-yl)-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[2-(2-hydroxyethylamino)-6-(3-methoxyoxetan-3-yl)-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide (CID 134609553) is N-[3-[2-(2-hydroxyethylamino)-6-(3-methoxyoxetan-3-yl)-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[2-(2-hydroxyethylamino)-6-(3-methoxyoxetan-3-yl)-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[2-(2-hydroxyethylamino)-6-(3-methoxyoxetan-3-yl)-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide is COC1(c2cc(-c3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)cc(NCCO)n2)COC1.
What is the InChIKey of N-[3-[2-(2-hydroxyethylamino)-6-(3-methoxyoxetan-3-yl)-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is HHYBGGHNCKGCTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N3O4/c1-16-6-7-20(31-24(34)17-4-3-5-19(10-17)26(27,28)29)13-21(16)18-11-22(25(35-2)14-36-15-25)32-23(12-18)30-8-9-33/h3-7,10-13,33H,8-9,14-15H2,1-2H3,(H,30,32)(H,31,34).
What are the key properties of N-[3-[2-(2-hydroxyethylamino)-6-(3-methoxyoxetan-3-yl)-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
N-[3-[2-(2-hydroxyethylamino)-6-(3-methoxyoxetan-3-yl)-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 501.51 g/mol, XLogP of 4.60, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(2-hydroxyethylamino)-6-(3-methoxyoxetan-3-yl)-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 134609553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).