2-[4-[4-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid

C30H28F4N2O4 — CID 58064420

IUPAC2-[4-[4-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(c2ccc(-c3ccc4c(c3)OCCN4C(=O)Nc3ccc(F)cc3C(F)(F)F)cc2)CC1
InChIInChI=1S/C30H28F4N2O4/c31-23-10-11-25(24(17-23)30(32,33)34)35-29(39)36-13-14-40-27-16-22(9-12-26(27)36)21-7-5-20(6-8-21)19-3-1-18(2-4-19)15-28(37)38/h5-12,16-19H,1-4,13-15H2,(H,35,39)(H,37,38)
InChIKeyITEHKXYSOFECGJ-UHFFFAOYSA-N
MW556.56 g/mol
LogP7.69
Rot. Bonds5

About 2-[4-[4-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid

2-[4-[4-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid (PubChem CID 58064420) has the molecular formula C30H28F4N2O4 and a molecular weight of 556.56 g/mol. Its IUPAC name is 2-[4-[4-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid
PubChem CID58064420
Molecular FormulaC30H28F4N2O4
Molecular Weight556.56 g/mol
Exact Mass556.20
IUPAC Name2-[4-[4-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(c2ccc(-c3ccc4c(c3)OCCN4C(=O)Nc3ccc(F)cc3C(F)(F)F)cc2)CC1
InChIInChI=1S/C30H28F4N2O4/c31-23-10-11-25(24(17-23)30(32,33)34)35-29(39)36-13-14-40-27-16-22(9-12-26(27)36)21-7-5-20(6-8-21)19-3-1-18(2-4-19)15-28(37)38/h5-12,16-19H,1-4,13-15H2,(H,35,39)(H,37,38)
InChIKeyITEHKXYSOFECGJ-UHFFFAOYSA-N
XLogP7.69
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.56
LogP ≤ 57.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[4-[4-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[4-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid (CID 58064420) is 2-[4-[4-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[4-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid is O=C(O)CC1CCC(c2ccc(-c3ccc4c(c3)OCCN4C(=O)Nc3ccc(F)cc3C(F)(F)F)cc2)CC1.
What is the InChIKey of 2-[4-[4-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid?
The InChIKey is ITEHKXYSOFECGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F4N2O4/c31-23-10-11-25(24(17-23)30(32,33)34)35-29(39)36-13-14-40-27-16-22(9-12-26(27)36)21-7-5-20(6-8-21)19-3-1-18(2-4-19)15-28(37)38/h5-12,16-19H,1-4,13-15H2,(H,35,39)(H,37,38).
What are the key properties of 2-[4-[4-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid?
2-[4-[4-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid has a molecular weight of 556.56 g/mol, XLogP of 7.69, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 58064420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).