N-[3-[5-(3-hydroxyoxetan-3-yl)-6-methoxy-3-pyridinyl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide

C23H20F3N3O4 — CID 134609381

IUPACN-[3-[5-(3-hydroxyoxetan-3-yl)-6-methoxy-3-pyridinyl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide
SMILESCOc1ncc(-c2cc(NC(=O)c3cc(C(F)(F)F)ccn3)ccc2C)cc1C1(O)COC1
InChIInChI=1S/C23H20F3N3O4/c1-13-3-4-16(29-20(30)19-8-15(5-6-27-19)23(24,25)26)9-17(13)14-7-18(21(32-2)28-10-14)22(31)11-33-12-22/h3-10,31H,11-12H2,1-2H3,(H,29,30)
InChIKeyQVSDCOARSBZIJX-UHFFFAOYSA-N
MW459.42 g/mol
LogP3.95
Rot. Bonds5

About N-[3-[5-(3-hydroxyoxetan-3-yl)-6-methoxy-3-pyridinyl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide

N-[3-[5-(3-hydroxyoxetan-3-yl)-6-methoxy-3-pyridinyl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 134609381) has the molecular formula C23H20F3N3O4 and a molecular weight of 459.42 g/mol. Its IUPAC name is N-[3-[5-(3-hydroxyoxetan-3-yl)-6-methoxy-3-pyridinyl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[5-(3-hydroxyoxetan-3-yl)-6-methoxy-3-pyridinyl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID134609381
Molecular FormulaC23H20F3N3O4
Molecular Weight459.42 g/mol
Exact Mass459.14
IUPAC NameN-[3-[5-(3-hydroxyoxetan-3-yl)-6-methoxy-3-pyridinyl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide
SMILESCOc1ncc(-c2cc(NC(=O)c3cc(C(F)(F)F)ccn3)ccc2C)cc1C1(O)COC1
InChIInChI=1S/C23H20F3N3O4/c1-13-3-4-16(29-20(30)19-8-15(5-6-27-19)23(24,25)26)9-17(13)14-7-18(21(32-2)28-10-14)22(31)11-33-12-22/h3-10,31H,11-12H2,1-2H3,(H,29,30)
InChIKeyQVSDCOARSBZIJX-UHFFFAOYSA-N
XLogP3.95
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.42
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(3-hydroxyoxetan-3-yl)-6-methoxy-3-pyridinyl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[3-[5-(3-hydroxyoxetan-3-yl)-6-methoxy-3-pyridinyl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide (CID 134609381) is N-[3-[5-(3-hydroxyoxetan-3-yl)-6-methoxy-3-pyridinyl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[3-[5-(3-hydroxyoxetan-3-yl)-6-methoxy-3-pyridinyl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[3-[5-(3-hydroxyoxetan-3-yl)-6-methoxy-3-pyridinyl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide is COc1ncc(-c2cc(NC(=O)c3cc(C(F)(F)F)ccn3)ccc2C)cc1C1(O)COC1.
What is the InChIKey of N-[3-[5-(3-hydroxyoxetan-3-yl)-6-methoxy-3-pyridinyl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is QVSDCOARSBZIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3O4/c1-13-3-4-16(29-20(30)19-8-15(5-6-27-19)23(24,25)26)9-17(13)14-7-18(21(32-2)28-10-14)22(31)11-33-12-22/h3-10,31H,11-12H2,1-2H3,(H,29,30).
What are the key properties of N-[3-[5-(3-hydroxyoxetan-3-yl)-6-methoxy-3-pyridinyl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
N-[3-[5-(3-hydroxyoxetan-3-yl)-6-methoxy-3-pyridinyl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 459.42 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(3-hydroxyoxetan-3-yl)-6-methoxy-3-pyridinyl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 134609381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).