N-[1-(4-hydroxybutan-2-yl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide

C23H23F3N4O4 — CID 126688319

IUPACN-[1-(4-hydroxybutan-2-yl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESCC(CCO)n1c(NC(=O)c2cccc(C(F)(F)F)c2)nc2cc(N3CCCOC3=O)ccc21
InChIInChI=1S/C23H23F3N4O4/c1-14(8-10-31)30-19-7-6-17(29-9-3-11-34-22(29)33)13-18(19)27-21(30)28-20(32)15-4-2-5-16(12-15)23(24,25)26/h2,4-7,12-14,31H,3,8-11H2,1H3,(H,27,28,32)
InChIKeyCSCNKSXEQRTQSW-UHFFFAOYSA-N
MW476.46 g/mol
LogP4.60
Rot. Bonds6

About N-[1-(4-hydroxybutan-2-yl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide

N-[1-(4-hydroxybutan-2-yl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (PubChem CID 126688319) has the molecular formula C23H23F3N4O4 and a molecular weight of 476.46 g/mol. Its IUPAC name is N-[1-(4-hydroxybutan-2-yl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-(4-hydroxybutan-2-yl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
PubChem CID126688319
Molecular FormulaC23H23F3N4O4
Molecular Weight476.46 g/mol
Exact Mass476.17
IUPAC NameN-[1-(4-hydroxybutan-2-yl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESCC(CCO)n1c(NC(=O)c2cccc(C(F)(F)F)c2)nc2cc(N3CCCOC3=O)ccc21
InChIInChI=1S/C23H23F3N4O4/c1-14(8-10-31)30-19-7-6-17(29-9-3-11-34-22(29)33)13-18(19)27-21(30)28-20(32)15-4-2-5-16(12-15)23(24,25)26/h2,4-7,12-14,31H,3,8-11H2,1H3,(H,27,28,32)
InChIKeyCSCNKSXEQRTQSW-UHFFFAOYSA-N
XLogP4.60
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.46
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-hydroxybutan-2-yl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[1-(4-hydroxybutan-2-yl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (CID 126688319) is N-[1-(4-hydroxybutan-2-yl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-(4-hydroxybutan-2-yl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-(4-hydroxybutan-2-yl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is CC(CCO)n1c(NC(=O)c2cccc(C(F)(F)F)c2)nc2cc(N3CCCOC3=O)ccc21.
What is the InChIKey of N-[1-(4-hydroxybutan-2-yl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is CSCNKSXEQRTQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O4/c1-14(8-10-31)30-19-7-6-17(29-9-3-11-34-22(29)33)13-18(19)27-21(30)28-20(32)15-4-2-5-16(12-15)23(24,25)26/h2,4-7,12-14,31H,3,8-11H2,1H3,(H,27,28,32).
What are the key properties of N-[1-(4-hydroxybutan-2-yl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
N-[1-(4-hydroxybutan-2-yl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 476.46 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-hydroxybutan-2-yl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 126688319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).