3-(difluoromethyl)-N-[1-[(4-fluorooxan-4-yl)methyl]-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]benzamide

C25H25F3N4O4 — CID 126688402

IUPAC3-(difluoromethyl)-N-[1-[(4-fluorooxan-4-yl)methyl]-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]benzamide
SMILESO=C(Nc1nc2cc(N3CCCOC3=O)ccc2n1CC1(F)CCOCC1)c1cccc(C(F)F)c1
InChIInChI=1S/C25H25F3N4O4/c26-21(27)16-3-1-4-17(13-16)22(33)30-23-29-19-14-18(31-9-2-10-36-24(31)34)5-6-20(19)32(23)15-25(28)7-11-35-12-8-25/h1,3-6,13-14,21H,2,7-12,15H2,(H,29,30,33)
InChIKeyHSLKYDJPMMOBKK-UHFFFAOYSA-N
MW502.49 g/mol
LogP5.09
Rot. Bonds6

About 3-(difluoromethyl)-N-[1-[(4-fluorooxan-4-yl)methyl]-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]benzamide

3-(difluoromethyl)-N-[1-[(4-fluorooxan-4-yl)methyl]-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]benzamide (PubChem CID 126688402) has the molecular formula C25H25F3N4O4 and a molecular weight of 502.49 g/mol. Its IUPAC name is 3-(difluoromethyl)-N-[1-[(4-fluorooxan-4-yl)methyl]-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]benzamide.

Molecular Properties

Compound Name3-(difluoromethyl)-N-[1-[(4-fluorooxan-4-yl)methyl]-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]benzamide
PubChem CID126688402
Molecular FormulaC25H25F3N4O4
Molecular Weight502.49 g/mol
Exact Mass502.18
IUPAC Name3-(difluoromethyl)-N-[1-[(4-fluorooxan-4-yl)methyl]-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]benzamide
SMILESO=C(Nc1nc2cc(N3CCCOC3=O)ccc2n1CC1(F)CCOCC1)c1cccc(C(F)F)c1
InChIInChI=1S/C25H25F3N4O4/c26-21(27)16-3-1-4-17(13-16)22(33)30-23-29-19-14-18(31-9-2-10-36-24(31)34)5-6-20(19)32(23)15-25(28)7-11-35-12-8-25/h1,3-6,13-14,21H,2,7-12,15H2,(H,29,30,33)
InChIKeyHSLKYDJPMMOBKK-UHFFFAOYSA-N
XLogP5.09
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.49
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-N-[1-[(4-fluorooxan-4-yl)methyl]-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]benzamide?
The IUPAC name of 3-(difluoromethyl)-N-[1-[(4-fluorooxan-4-yl)methyl]-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]benzamide (CID 126688402) is 3-(difluoromethyl)-N-[1-[(4-fluorooxan-4-yl)methyl]-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]benzamide.
What is the SMILES notation for 3-(difluoromethyl)-N-[1-[(4-fluorooxan-4-yl)methyl]-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]benzamide?
The canonical SMILES for 3-(difluoromethyl)-N-[1-[(4-fluorooxan-4-yl)methyl]-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]benzamide is O=C(Nc1nc2cc(N3CCCOC3=O)ccc2n1CC1(F)CCOCC1)c1cccc(C(F)F)c1.
What is the InChIKey of 3-(difluoromethyl)-N-[1-[(4-fluorooxan-4-yl)methyl]-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]benzamide?
The InChIKey is HSLKYDJPMMOBKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N4O4/c26-21(27)16-3-1-4-17(13-16)22(33)30-23-29-19-14-18(31-9-2-10-36-24(31)34)5-6-20(19)32(23)15-25(28)7-11-35-12-8-25/h1,3-6,13-14,21H,2,7-12,15H2,(H,29,30,33).
What are the key properties of 3-(difluoromethyl)-N-[1-[(4-fluorooxan-4-yl)methyl]-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]benzamide?
3-(difluoromethyl)-N-[1-[(4-fluorooxan-4-yl)methyl]-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]benzamide has a molecular weight of 502.49 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-N-[1-[(4-fluorooxan-4-yl)methyl]-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]benzamide is sourced from PubChem (CID 126688402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).