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

C22H19F5N4O3 — CID 126688353

IUPACN-[1-(2,2-difluoropropyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESCC(F)(F)Cn1c(NC(=O)c2cccc(C(F)(F)F)c2)nc2cc(N3CCCOC3=O)ccc21
InChIInChI=1S/C22H19F5N4O3/c1-21(23,24)12-31-17-7-6-15(30-8-3-9-34-20(30)33)11-16(17)28-19(31)29-18(32)13-4-2-5-14(10-13)22(25,26)27/h2,4-7,10-11H,3,8-9,12H2,1H3,(H,28,29,32)
InChIKeyXSNFKGCZFJBPQC-UHFFFAOYSA-N
MW482.41 g/mol
LogP5.31
Rot. Bonds5

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

N-[1-(2,2-difluoropropyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (PubChem CID 126688353) has the molecular formula C22H19F5N4O3 and a molecular weight of 482.41 g/mol. Its IUPAC name is N-[1-(2,2-difluoropropyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-(2,2-difluoropropyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
PubChem CID126688353
Molecular FormulaC22H19F5N4O3
Molecular Weight482.41 g/mol
Exact Mass482.14
IUPAC NameN-[1-(2,2-difluoropropyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESCC(F)(F)Cn1c(NC(=O)c2cccc(C(F)(F)F)c2)nc2cc(N3CCCOC3=O)ccc21
InChIInChI=1S/C22H19F5N4O3/c1-21(23,24)12-31-17-7-6-15(30-8-3-9-34-20(30)33)11-16(17)28-19(31)29-18(32)13-4-2-5-14(10-13)22(25,26)27/h2,4-7,10-11H,3,8-9,12H2,1H3,(H,28,29,32)
InChIKeyXSNFKGCZFJBPQC-UHFFFAOYSA-N
XLogP5.31
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.41
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2,2-difluoropropyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[1-(2,2-difluoropropyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (CID 126688353) is N-[1-(2,2-difluoropropyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-(2,2-difluoropropyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-(2,2-difluoropropyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is CC(F)(F)Cn1c(NC(=O)c2cccc(C(F)(F)F)c2)nc2cc(N3CCCOC3=O)ccc21.
What is the InChIKey of N-[1-(2,2-difluoropropyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is XSNFKGCZFJBPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F5N4O3/c1-21(23,24)12-31-17-7-6-15(30-8-3-9-34-20(30)33)11-16(17)28-19(31)29-18(32)13-4-2-5-14(10-13)22(25,26)27/h2,4-7,10-11H,3,8-9,12H2,1H3,(H,28,29,32).
What are the key properties of N-[1-(2,2-difluoropropyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
N-[1-(2,2-difluoropropyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 482.41 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,2-difluoropropyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 126688353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).