3-[6-[cyclohexyl(propan-2-yl)carbamoyl]-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]propanoic acid

C24H31F3N2O5 — CID 58375867

IUPAC3-[6-[cyclohexyl(propan-2-yl)carbamoyl]-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]propanoic acid
SMILESCC(C)N(C(=O)c1cc2c(cc1C(F)(F)F)OC(C)(C)C(=O)N2CCC(=O)O)C1CCCCC1
InChIInChI=1S/C24H31F3N2O5/c1-14(2)29(15-8-6-5-7-9-15)21(32)16-12-18-19(13-17(16)24(25,26)27)34-23(3,4)22(33)28(18)11-10-20(30)31/h12-15H,5-11H2,1-4H3,(H,30,31)
InChIKeyWWEGFWLBASWFRD-UHFFFAOYSA-N
MW484.52 g/mol
LogP4.87
Rot. Bonds6

About 3-[6-[cyclohexyl(propan-2-yl)carbamoyl]-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]propanoic acid

3-[6-[cyclohexyl(propan-2-yl)carbamoyl]-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]propanoic acid (PubChem CID 58375867) has the molecular formula C24H31F3N2O5 and a molecular weight of 484.52 g/mol. Its IUPAC name is 3-[6-[cyclohexyl(propan-2-yl)carbamoyl]-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[6-[cyclohexyl(propan-2-yl)carbamoyl]-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]propanoic acid
PubChem CID58375867
Molecular FormulaC24H31F3N2O5
Molecular Weight484.52 g/mol
Exact Mass484.22
IUPAC Name3-[6-[cyclohexyl(propan-2-yl)carbamoyl]-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]propanoic acid
SMILESCC(C)N(C(=O)c1cc2c(cc1C(F)(F)F)OC(C)(C)C(=O)N2CCC(=O)O)C1CCCCC1
InChIInChI=1S/C24H31F3N2O5/c1-14(2)29(15-8-6-5-7-9-15)21(32)16-12-18-19(13-17(16)24(25,26)27)34-23(3,4)22(33)28(18)11-10-20(30)31/h12-15H,5-11H2,1-4H3,(H,30,31)
InChIKeyWWEGFWLBASWFRD-UHFFFAOYSA-N
XLogP4.87
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.52
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[cyclohexyl(propan-2-yl)carbamoyl]-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]propanoic acid?
The IUPAC name of 3-[6-[cyclohexyl(propan-2-yl)carbamoyl]-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]propanoic acid (CID 58375867) is 3-[6-[cyclohexyl(propan-2-yl)carbamoyl]-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]propanoic acid.
What is the SMILES notation for 3-[6-[cyclohexyl(propan-2-yl)carbamoyl]-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]propanoic acid?
The canonical SMILES for 3-[6-[cyclohexyl(propan-2-yl)carbamoyl]-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]propanoic acid is CC(C)N(C(=O)c1cc2c(cc1C(F)(F)F)OC(C)(C)C(=O)N2CCC(=O)O)C1CCCCC1.
What is the InChIKey of 3-[6-[cyclohexyl(propan-2-yl)carbamoyl]-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]propanoic acid?
The InChIKey is WWEGFWLBASWFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F3N2O5/c1-14(2)29(15-8-6-5-7-9-15)21(32)16-12-18-19(13-17(16)24(25,26)27)34-23(3,4)22(33)28(18)11-10-20(30)31/h12-15H,5-11H2,1-4H3,(H,30,31).
What are the key properties of 3-[6-[cyclohexyl(propan-2-yl)carbamoyl]-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]propanoic acid?
3-[6-[cyclohexyl(propan-2-yl)carbamoyl]-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]propanoic acid has a molecular weight of 484.52 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[cyclohexyl(propan-2-yl)carbamoyl]-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]propanoic acid is sourced from PubChem (CID 58375867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).