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

C30H28F4N4O4 — CID 126705586

IUPACN-[1-(2-fluoro-2-methyl-3-phenylmethoxypropyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESCC(F)(COCc1ccccc1)Cn1c(NC(=O)c2cccc(C(F)(F)F)c2)nc2cc(N3CCCOC3=O)ccc21
InChIInChI=1S/C30H28F4N4O4/c1-29(31,19-41-17-20-7-3-2-4-8-20)18-38-25-12-11-23(37-13-6-14-42-28(37)40)16-24(25)35-27(38)36-26(39)21-9-5-10-22(15-21)30(32,33)34/h2-5,7-12,15-16H,6,13-14,17-19H2,1H3,(H,35,36,39)
InChIKeyLKXVMSPDGWXKJY-UHFFFAOYSA-N
MW584.57 g/mol
LogP6.60
Rot. Bonds9

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

N-[1-(2-fluoro-2-methyl-3-phenylmethoxypropyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (PubChem CID 126705586) has the molecular formula C30H28F4N4O4 and a molecular weight of 584.57 g/mol. Its IUPAC name is N-[1-(2-fluoro-2-methyl-3-phenylmethoxypropyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-(2-fluoro-2-methyl-3-phenylmethoxypropyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
PubChem CID126705586
Molecular FormulaC30H28F4N4O4
Molecular Weight584.57 g/mol
Exact Mass584.20
IUPAC NameN-[1-(2-fluoro-2-methyl-3-phenylmethoxypropyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESCC(F)(COCc1ccccc1)Cn1c(NC(=O)c2cccc(C(F)(F)F)c2)nc2cc(N3CCCOC3=O)ccc21
InChIInChI=1S/C30H28F4N4O4/c1-29(31,19-41-17-20-7-3-2-4-8-20)18-38-25-12-11-23(37-13-6-14-42-28(37)40)16-24(25)35-27(38)36-26(39)21-9-5-10-22(15-21)30(32,33)34/h2-5,7-12,15-16H,6,13-14,17-19H2,1H3,(H,35,36,39)
InChIKeyLKXVMSPDGWXKJY-UHFFFAOYSA-N
XLogP6.60
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.57
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-fluoro-2-methyl-3-phenylmethoxypropyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[1-(2-fluoro-2-methyl-3-phenylmethoxypropyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (CID 126705586) is N-[1-(2-fluoro-2-methyl-3-phenylmethoxypropyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-(2-fluoro-2-methyl-3-phenylmethoxypropyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-(2-fluoro-2-methyl-3-phenylmethoxypropyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is CC(F)(COCc1ccccc1)Cn1c(NC(=O)c2cccc(C(F)(F)F)c2)nc2cc(N3CCCOC3=O)ccc21.
What is the InChIKey of N-[1-(2-fluoro-2-methyl-3-phenylmethoxypropyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is LKXVMSPDGWXKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F4N4O4/c1-29(31,19-41-17-20-7-3-2-4-8-20)18-38-25-12-11-23(37-13-6-14-42-28(37)40)16-24(25)35-27(38)36-26(39)21-9-5-10-22(15-21)30(32,33)34/h2-5,7-12,15-16H,6,13-14,17-19H2,1H3,(H,35,36,39).
What are the key properties of N-[1-(2-fluoro-2-methyl-3-phenylmethoxypropyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
N-[1-(2-fluoro-2-methyl-3-phenylmethoxypropyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 584.57 g/mol, XLogP of 6.60, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-fluoro-2-methyl-3-phenylmethoxypropyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 126705586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).