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

C22H17F3N4O3 — CID 126688287

IUPACN-[5-(2-oxo-1,3-oxazinan-3-yl)-1-prop-2-ynylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESC#CCn1c(NC(=O)c2cccc(C(F)(F)F)c2)nc2cc(N3CCCOC3=O)ccc21
InChIInChI=1S/C22H17F3N4O3/c1-2-9-29-18-8-7-16(28-10-4-11-32-21(28)31)13-17(18)26-20(29)27-19(30)14-5-3-6-15(12-14)22(23,24)25/h1,3,5-8,12-13H,4,9-11H2,(H,26,27,30)
InChIKeyIBUNWMZGALCPGV-UHFFFAOYSA-N
MW442.40 g/mol
LogP4.29
Rot. Bonds4

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

N-[5-(2-oxo-1,3-oxazinan-3-yl)-1-prop-2-ynylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide (PubChem CID 126688287) has the molecular formula C22H17F3N4O3 and a molecular weight of 442.40 g/mol. Its IUPAC name is N-[5-(2-oxo-1,3-oxazinan-3-yl)-1-prop-2-ynylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-(2-oxo-1,3-oxazinan-3-yl)-1-prop-2-ynylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide
PubChem CID126688287
Molecular FormulaC22H17F3N4O3
Molecular Weight442.40 g/mol
Exact Mass442.13
IUPAC NameN-[5-(2-oxo-1,3-oxazinan-3-yl)-1-prop-2-ynylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESC#CCn1c(NC(=O)c2cccc(C(F)(F)F)c2)nc2cc(N3CCCOC3=O)ccc21
InChIInChI=1S/C22H17F3N4O3/c1-2-9-29-18-8-7-16(28-10-4-11-32-21(28)31)13-17(18)26-20(29)27-19(30)14-5-3-6-15(12-14)22(23,24)25/h1,3,5-8,12-13H,4,9-11H2,(H,26,27,30)
InChIKeyIBUNWMZGALCPGV-UHFFFAOYSA-N
XLogP4.29
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.40
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2-oxo-1,3-oxazinan-3-yl)-1-prop-2-ynylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[5-(2-oxo-1,3-oxazinan-3-yl)-1-prop-2-ynylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide (CID 126688287) is N-[5-(2-oxo-1,3-oxazinan-3-yl)-1-prop-2-ynylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-(2-oxo-1,3-oxazinan-3-yl)-1-prop-2-ynylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-(2-oxo-1,3-oxazinan-3-yl)-1-prop-2-ynylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide is C#CCn1c(NC(=O)c2cccc(C(F)(F)F)c2)nc2cc(N3CCCOC3=O)ccc21.
What is the InChIKey of N-[5-(2-oxo-1,3-oxazinan-3-yl)-1-prop-2-ynylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is IBUNWMZGALCPGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4O3/c1-2-9-29-18-8-7-16(28-10-4-11-32-21(28)31)13-17(18)26-20(29)27-19(30)14-5-3-6-15(12-14)22(23,24)25/h1,3,5-8,12-13H,4,9-11H2,(H,26,27,30).
What are the key properties of N-[5-(2-oxo-1,3-oxazinan-3-yl)-1-prop-2-ynylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
N-[5-(2-oxo-1,3-oxazinan-3-yl)-1-prop-2-ynylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 442.40 g/mol, XLogP of 4.29, 4 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-prop-2-ynylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 126688287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).