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

C25H25F3N4O4 — CID 134609533

IUPACN-[5-[2-(2-hydroxyethylamino)-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(NCCO)n2)COC1
InChIInChI=1S/C25H25F3N4O4/c1-15-20(17-9-21(24(35-2)13-36-14-24)32-22(10-17)29-6-7-33)11-19(12-30-15)31-23(34)16-4-3-5-18(8-16)25(26,27)28/h3-5,8-12,33H,6-7,13-14H2,1-2H3,(H,29,32)(H,31,34)
InChIKeyGYKSESLNXQUMKK-UHFFFAOYSA-N
MW502.49 g/mol
LogP4.00
Rot. Bonds8

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

N-[5-[2-(2-hydroxyethylamino)-6-(3-methoxyoxetan-3-yl)-4-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide (PubChem CID 134609533) has the molecular formula C25H25F3N4O4 and a molecular weight of 502.49 g/mol. Its IUPAC name is N-[5-[2-(2-hydroxyethylamino)-6-(3-methoxyoxetan-3-yl)-4-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-[2-(2-hydroxyethylamino)-6-(3-methoxyoxetan-3-yl)-4-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
PubChem CID134609533
Molecular FormulaC25H25F3N4O4
Molecular Weight502.49 g/mol
Exact Mass502.18
IUPAC NameN-[5-[2-(2-hydroxyethylamino)-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(NCCO)n2)COC1
InChIInChI=1S/C25H25F3N4O4/c1-15-20(17-9-21(24(35-2)13-36-14-24)32-22(10-17)29-6-7-33)11-19(12-30-15)31-23(34)16-4-3-5-18(8-16)25(26,27)28/h3-5,8-12,33H,6-7,13-14H2,1-2H3,(H,29,32)(H,31,34)
InChIKeyGYKSESLNXQUMKK-UHFFFAOYSA-N
XLogP4.00
TPSA105.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.49
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(2-hydroxyethylamino)-6-(3-methoxyoxetan-3-yl)-4-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[5-[2-(2-hydroxyethylamino)-6-(3-methoxyoxetan-3-yl)-4-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide (CID 134609533) is N-[5-[2-(2-hydroxyethylamino)-6-(3-methoxyoxetan-3-yl)-4-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-[2-(2-hydroxyethylamino)-6-(3-methoxyoxetan-3-yl)-4-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-[2-(2-hydroxyethylamino)-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(NCCO)n2)COC1.
What is the InChIKey of N-[5-[2-(2-hydroxyethylamino)-6-(3-methoxyoxetan-3-yl)-4-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The InChIKey is GYKSESLNXQUMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N4O4/c1-15-20(17-9-21(24(35-2)13-36-14-24)32-22(10-17)29-6-7-33)11-19(12-30-15)31-23(34)16-4-3-5-18(8-16)25(26,27)28/h3-5,8-12,33H,6-7,13-14H2,1-2H3,(H,29,32)(H,31,34).
What are the key properties of N-[5-[2-(2-hydroxyethylamino)-6-(3-methoxyoxetan-3-yl)-4-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
N-[5-[2-(2-hydroxyethylamino)-6-(3-methoxyoxetan-3-yl)-4-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide has a molecular weight of 502.49 g/mol, XLogP of 4.00, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(2-hydroxyethylamino)-6-(3-methoxyoxetan-3-yl)-4-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 134609533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).