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

C26H27F3N4O3 — CID 126688305

IUPACN-[1-(cyclohexylmethyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1nc2cc(N3CCCOC3=O)ccc2n1CC1CCCCC1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H27F3N4O3/c27-26(28,29)19-9-4-8-18(14-19)23(34)31-24-30-21-15-20(32-12-5-13-36-25(32)35)10-11-22(21)33(24)16-17-6-2-1-3-7-17/h4,8-11,14-15,17H,1-3,5-7,12-13,16H2,(H,30,31,34)
InChIKeyTVQPZACYRZIYRL-UHFFFAOYSA-N
MW500.52 g/mol
LogP6.23
Rot. Bonds5

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

N-[1-(cyclohexylmethyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (PubChem CID 126688305) has the molecular formula C26H27F3N4O3 and a molecular weight of 500.52 g/mol. Its IUPAC name is N-[1-(cyclohexylmethyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-(cyclohexylmethyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
PubChem CID126688305
Molecular FormulaC26H27F3N4O3
Molecular Weight500.52 g/mol
Exact Mass500.20
IUPAC NameN-[1-(cyclohexylmethyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1nc2cc(N3CCCOC3=O)ccc2n1CC1CCCCC1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H27F3N4O3/c27-26(28,29)19-9-4-8-18(14-19)23(34)31-24-30-21-15-20(32-12-5-13-36-25(32)35)10-11-22(21)33(24)16-17-6-2-1-3-7-17/h4,8-11,14-15,17H,1-3,5-7,12-13,16H2,(H,30,31,34)
InChIKeyTVQPZACYRZIYRL-UHFFFAOYSA-N
XLogP6.23
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.52
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(cyclohexylmethyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[1-(cyclohexylmethyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (CID 126688305) is N-[1-(cyclohexylmethyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-(cyclohexylmethyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-(cyclohexylmethyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is O=C(Nc1nc2cc(N3CCCOC3=O)ccc2n1CC1CCCCC1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[1-(cyclohexylmethyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is TVQPZACYRZIYRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N4O3/c27-26(28,29)19-9-4-8-18(14-19)23(34)31-24-30-21-15-20(32-12-5-13-36-25(32)35)10-11-22(21)33(24)16-17-6-2-1-3-7-17/h4,8-11,14-15,17H,1-3,5-7,12-13,16H2,(H,30,31,34).
What are the key properties of N-[1-(cyclohexylmethyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
N-[1-(cyclohexylmethyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 500.52 g/mol, XLogP of 6.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cyclohexylmethyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 126688305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).