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

C25H24F4N4O4 — CID 126688433

IUPACN-[1-[(4-fluorooxan-4-yl)methyl]-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1nc2cc(N3CCCOC3=O)ccc2n1CC1(F)CCOCC1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H24F4N4O4/c26-24(7-11-36-12-8-24)15-33-20-6-5-18(32-9-2-10-37-23(32)35)14-19(20)30-22(33)31-21(34)16-3-1-4-17(13-16)25(27,28)29/h1,3-6,13-14H,2,7-12,15H2,(H,30,31,34)
InChIKeyKGEORKLUDBCDFS-UHFFFAOYSA-N
MW520.48 g/mol
LogP5.17
Rot. Bonds5

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

N-[1-[(4-fluorooxan-4-yl)methyl]-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (PubChem CID 126688433) has the molecular formula C25H24F4N4O4 and a molecular weight of 520.48 g/mol. Its IUPAC name is N-[1-[(4-fluorooxan-4-yl)methyl]-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-[(4-fluorooxan-4-yl)methyl]-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
PubChem CID126688433
Molecular FormulaC25H24F4N4O4
Molecular Weight520.48 g/mol
Exact Mass520.17
IUPAC NameN-[1-[(4-fluorooxan-4-yl)methyl]-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1nc2cc(N3CCCOC3=O)ccc2n1CC1(F)CCOCC1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H24F4N4O4/c26-24(7-11-36-12-8-24)15-33-20-6-5-18(32-9-2-10-37-23(32)35)14-19(20)30-22(33)31-21(34)16-3-1-4-17(13-16)25(27,28)29/h1,3-6,13-14H,2,7-12,15H2,(H,30,31,34)
InChIKeyKGEORKLUDBCDFS-UHFFFAOYSA-N
XLogP5.17
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.48
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-fluorooxan-4-yl)methyl]-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[1-[(4-fluorooxan-4-yl)methyl]-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (CID 126688433) is N-[1-[(4-fluorooxan-4-yl)methyl]-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-[(4-fluorooxan-4-yl)methyl]-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-[(4-fluorooxan-4-yl)methyl]-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is O=C(Nc1nc2cc(N3CCCOC3=O)ccc2n1CC1(F)CCOCC1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[1-[(4-fluorooxan-4-yl)methyl]-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is KGEORKLUDBCDFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F4N4O4/c26-24(7-11-36-12-8-24)15-33-20-6-5-18(32-9-2-10-37-23(32)35)14-19(20)30-22(33)31-21(34)16-3-1-4-17(13-16)25(27,28)29/h1,3-6,13-14H,2,7-12,15H2,(H,30,31,34).
What are the key properties of N-[1-[(4-fluorooxan-4-yl)methyl]-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
N-[1-[(4-fluorooxan-4-yl)methyl]-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 520.48 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-fluorooxan-4-yl)methyl]-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 126688433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).