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

C22H18F6N4O3 — CID 126688308

IUPACN-[5-(2-oxo-1,3-oxazinan-3-yl)-1-(3,3,3-trifluoropropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1nc2cc(N3CCCOC3=O)ccc2n1CCC(F)(F)F)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H18F6N4O3/c23-21(24,25)7-9-32-17-6-5-15(31-8-2-10-35-20(31)34)12-16(17)29-19(32)30-18(33)13-3-1-4-14(11-13)22(26,27)28/h1,3-6,11-12H,2,7-10H2,(H,29,30,33)
InChIKeyAVOHINNJBIFLLI-UHFFFAOYSA-N
MW500.40 g/mol
LogP5.61
Rot. Bonds5

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

N-[5-(2-oxo-1,3-oxazinan-3-yl)-1-(3,3,3-trifluoropropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (PubChem CID 126688308) has the molecular formula C22H18F6N4O3 and a molecular weight of 500.40 g/mol. Its IUPAC name is N-[5-(2-oxo-1,3-oxazinan-3-yl)-1-(3,3,3-trifluoropropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-(2-oxo-1,3-oxazinan-3-yl)-1-(3,3,3-trifluoropropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
PubChem CID126688308
Molecular FormulaC22H18F6N4O3
Molecular Weight500.40 g/mol
Exact Mass500.13
IUPAC NameN-[5-(2-oxo-1,3-oxazinan-3-yl)-1-(3,3,3-trifluoropropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1nc2cc(N3CCCOC3=O)ccc2n1CCC(F)(F)F)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H18F6N4O3/c23-21(24,25)7-9-32-17-6-5-15(31-8-2-10-35-20(31)34)12-16(17)29-19(32)30-18(33)13-3-1-4-14(11-13)22(26,27)28/h1,3-6,11-12H,2,7-10H2,(H,29,30,33)
InChIKeyAVOHINNJBIFLLI-UHFFFAOYSA-N
XLogP5.61
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.40
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2-oxo-1,3-oxazinan-3-yl)-1-(3,3,3-trifluoropropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[5-(2-oxo-1,3-oxazinan-3-yl)-1-(3,3,3-trifluoropropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (CID 126688308) is N-[5-(2-oxo-1,3-oxazinan-3-yl)-1-(3,3,3-trifluoropropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-(2-oxo-1,3-oxazinan-3-yl)-1-(3,3,3-trifluoropropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-(2-oxo-1,3-oxazinan-3-yl)-1-(3,3,3-trifluoropropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is O=C(Nc1nc2cc(N3CCCOC3=O)ccc2n1CCC(F)(F)F)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[5-(2-oxo-1,3-oxazinan-3-yl)-1-(3,3,3-trifluoropropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is AVOHINNJBIFLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F6N4O3/c23-21(24,25)7-9-32-17-6-5-15(31-8-2-10-35-20(31)34)12-16(17)29-19(32)30-18(33)13-3-1-4-14(11-13)22(26,27)28/h1,3-6,11-12H,2,7-10H2,(H,29,30,33).
What are the key properties of N-[5-(2-oxo-1,3-oxazinan-3-yl)-1-(3,3,3-trifluoropropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
N-[5-(2-oxo-1,3-oxazinan-3-yl)-1-(3,3,3-trifluoropropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 500.40 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-oxo-1,3-oxazinan-3-yl)-1-(3,3,3-trifluoropropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 126688308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).