3-(5-methyl-2-pyridinyl)-N-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]-5-[(5S)-5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl]benzamide

C29H24F3N5O3 — CID 42632766

IUPAC3-(5-methyl-2-pyridinyl)-N-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]-5-[(5S)-5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl]benzamide
SMILESCc1ccc(-c2cc(C(=O)N[C@H](C)c3ccc(C(F)(F)F)[n+]([O-])c3)cc(C3=NO[C@H](c4ccccn4)C3)c2)nc1
InChIInChI=1S/C29H24F3N5O3/c1-17-6-8-23(34-15-17)20-11-21(25-14-26(40-36-25)24-5-3-4-10-33-24)13-22(12-20)28(38)35-18(2)19-7-9-27(29(30,31)32)37(39)16-19/h3-13,15-16,18,26H,14H2,1-2H3,(H,35,38)/t18-,26+/m1/s1
InChIKeyVDSVZOPVYIWHDI-DWXRJYCRSA-N
MW547.54 g/mol
LogP5.46
Rot. Bonds6

About 3-(5-methyl-2-pyridinyl)-N-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]-5-[(5S)-5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl]benzamide

3-(5-methyl-2-pyridinyl)-N-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]-5-[(5S)-5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl]benzamide (PubChem CID 42632766) has the molecular formula C29H24F3N5O3 and a molecular weight of 547.54 g/mol. Its IUPAC name is 3-(5-methyl-2-pyridinyl)-N-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]-5-[(5S)-5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl]benzamide.

Molecular Properties

Compound Name3-(5-methyl-2-pyridinyl)-N-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]-5-[(5S)-5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl]benzamide
PubChem CID42632766
Molecular FormulaC29H24F3N5O3
Molecular Weight547.54 g/mol
Exact Mass547.18
IUPAC Name3-(5-methyl-2-pyridinyl)-N-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]-5-[(5S)-5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl]benzamide
SMILESCc1ccc(-c2cc(C(=O)N[C@H](C)c3ccc(C(F)(F)F)[n+]([O-])c3)cc(C3=NO[C@H](c4ccccn4)C3)c2)nc1
InChIInChI=1S/C29H24F3N5O3/c1-17-6-8-23(34-15-17)20-11-21(25-14-26(40-36-25)24-5-3-4-10-33-24)13-22(12-20)28(38)35-18(2)19-7-9-27(29(30,31)32)37(39)16-19/h3-13,15-16,18,26H,14H2,1-2H3,(H,35,38)/t18-,26+/m1/s1
InChIKeyVDSVZOPVYIWHDI-DWXRJYCRSA-N
XLogP5.46
TPSA103.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.54
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-2-pyridinyl)-N-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]-5-[(5S)-5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl]benzamide?
The IUPAC name of 3-(5-methyl-2-pyridinyl)-N-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]-5-[(5S)-5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl]benzamide (CID 42632766) is 3-(5-methyl-2-pyridinyl)-N-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]-5-[(5S)-5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl]benzamide.
What is the SMILES notation for 3-(5-methyl-2-pyridinyl)-N-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]-5-[(5S)-5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl]benzamide?
The canonical SMILES for 3-(5-methyl-2-pyridinyl)-N-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]-5-[(5S)-5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl]benzamide is Cc1ccc(-c2cc(C(=O)N[C@H](C)c3ccc(C(F)(F)F)[n+]([O-])c3)cc(C3=NO[C@H](c4ccccn4)C3)c2)nc1.
What is the InChIKey of 3-(5-methyl-2-pyridinyl)-N-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]-5-[(5S)-5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl]benzamide?
The InChIKey is VDSVZOPVYIWHDI-DWXRJYCRSA-N. The full InChI is InChI=1S/C29H24F3N5O3/c1-17-6-8-23(34-15-17)20-11-21(25-14-26(40-36-25)24-5-3-4-10-33-24)13-22(12-20)28(38)35-18(2)19-7-9-27(29(30,31)32)37(39)16-19/h3-13,15-16,18,26H,14H2,1-2H3,(H,35,38)/t18-,26+/m1/s1.
What are the key properties of 3-(5-methyl-2-pyridinyl)-N-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]-5-[(5S)-5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl]benzamide?
3-(5-methyl-2-pyridinyl)-N-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]-5-[(5S)-5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl]benzamide has a molecular weight of 547.54 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-2-pyridinyl)-N-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]-5-[(5S)-5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl]benzamide is sourced from PubChem (CID 42632766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).