N-[5-[2-(2-hydroxyethoxy)-6-(3-methoxyoxetan-3-yl)-4-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide

C25H24F3N3O5 — CID 134609361

IUPACN-[5-[2-(2-hydroxyethoxy)-6-(3-methoxyoxetan-3-yl)-4-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
SMILESCOC1(c2cc(-c3cc(NC(=O)c4cccc(C(F)(F)F)c4)cnc3C)cc(OCCO)n2)COC1
InChIInChI=1S/C25H24F3N3O5/c1-15-20(17-9-21(24(34-2)13-35-14-24)31-22(10-17)36-7-6-32)11-19(12-29-15)30-23(33)16-4-3-5-18(8-16)25(26,27)28/h3-5,8-12,32H,6-7,13-14H2,1-2H3,(H,30,33)
InChIKeyNJTZCEUYZBMQHN-UHFFFAOYSA-N
MW503.48 g/mol
LogP3.97
Rot. Bonds8

About N-[5-[2-(2-hydroxyethoxy)-6-(3-methoxyoxetan-3-yl)-4-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide

N-[5-[2-(2-hydroxyethoxy)-6-(3-methoxyoxetan-3-yl)-4-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide (PubChem CID 134609361) has the molecular formula C25H24F3N3O5 and a molecular weight of 503.48 g/mol. Its IUPAC name is N-[5-[2-(2-hydroxyethoxy)-6-(3-methoxyoxetan-3-yl)-4-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-[2-(2-hydroxyethoxy)-6-(3-methoxyoxetan-3-yl)-4-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
PubChem CID134609361
Molecular FormulaC25H24F3N3O5
Molecular Weight503.48 g/mol
Exact Mass503.17
IUPAC NameN-[5-[2-(2-hydroxyethoxy)-6-(3-methoxyoxetan-3-yl)-4-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
SMILESCOC1(c2cc(-c3cc(NC(=O)c4cccc(C(F)(F)F)c4)cnc3C)cc(OCCO)n2)COC1
InChIInChI=1S/C25H24F3N3O5/c1-15-20(17-9-21(24(34-2)13-35-14-24)31-22(10-17)36-7-6-32)11-19(12-29-15)30-23(33)16-4-3-5-18(8-16)25(26,27)28/h3-5,8-12,32H,6-7,13-14H2,1-2H3,(H,30,33)
InChIKeyNJTZCEUYZBMQHN-UHFFFAOYSA-N
XLogP3.97
TPSA102.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.48
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(2-hydroxyethoxy)-6-(3-methoxyoxetan-3-yl)-4-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[5-[2-(2-hydroxyethoxy)-6-(3-methoxyoxetan-3-yl)-4-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide (CID 134609361) is N-[5-[2-(2-hydroxyethoxy)-6-(3-methoxyoxetan-3-yl)-4-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-[2-(2-hydroxyethoxy)-6-(3-methoxyoxetan-3-yl)-4-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-[2-(2-hydroxyethoxy)-6-(3-methoxyoxetan-3-yl)-4-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide is COC1(c2cc(-c3cc(NC(=O)c4cccc(C(F)(F)F)c4)cnc3C)cc(OCCO)n2)COC1.
What is the InChIKey of N-[5-[2-(2-hydroxyethoxy)-6-(3-methoxyoxetan-3-yl)-4-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The InChIKey is NJTZCEUYZBMQHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N3O5/c1-15-20(17-9-21(24(34-2)13-35-14-24)31-22(10-17)36-7-6-32)11-19(12-29-15)30-23(33)16-4-3-5-18(8-16)25(26,27)28/h3-5,8-12,32H,6-7,13-14H2,1-2H3,(H,30,33).
What are the key properties of N-[5-[2-(2-hydroxyethoxy)-6-(3-methoxyoxetan-3-yl)-4-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
N-[5-[2-(2-hydroxyethoxy)-6-(3-methoxyoxetan-3-yl)-4-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide has a molecular weight of 503.48 g/mol, XLogP of 3.97, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(2-hydroxyethoxy)-6-(3-methoxyoxetan-3-yl)-4-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 134609361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).