2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[7-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-1,3-dihydro-2-benzofuran-4-yl]propanoic acid

C31H27F8N3O6 — CID 146565366

IUPAC2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[7-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-1,3-dihydro-2-benzofuran-4-yl]propanoic acid
SMILESCc1cc(C(F)(F)F)c(-c2ccc(CC(NC(=O)c3c(F)cc(N4CCOC[C@@H]4C(F)(F)F)cc3F)C(=O)O)c3c2COC3)c(=O)n1C
InChIInChI=1S/C31H27F8N3O6/c1-14-7-20(30(34,35)36)25(28(44)41(14)2)17-4-3-15(18-11-48-12-19(17)18)8-23(29(45)46)40-27(43)26-21(32)9-16(10-22(26)33)42-5-6-47-13-24(42)31(37,38)39/h3-4,7,9-10,23-24H,5-6,8,11-13H2,1-2H3,(H,40,43)(H,45,46)/t23?,24-/m1/s1
InChIKeyWTBGSWOUUPKUIE-XMMISQBUSA-N
MW689.56 g/mol
LogP4.88
Rot. Bonds7

About 2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[7-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-1,3-dihydro-2-benzofuran-4-yl]propanoic acid

2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[7-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-1,3-dihydro-2-benzofuran-4-yl]propanoic acid (PubChem CID 146565366) has the molecular formula C31H27F8N3O6 and a molecular weight of 689.56 g/mol. Its IUPAC name is 2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[7-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-1,3-dihydro-2-benzofuran-4-yl]propanoic acid.

Molecular Properties

Compound Name2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[7-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-1,3-dihydro-2-benzofuran-4-yl]propanoic acid
PubChem CID146565366
Molecular FormulaC31H27F8N3O6
Molecular Weight689.56 g/mol
Exact Mass689.18
IUPAC Name2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[7-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-1,3-dihydro-2-benzofuran-4-yl]propanoic acid
SMILESCc1cc(C(F)(F)F)c(-c2ccc(CC(NC(=O)c3c(F)cc(N4CCOC[C@@H]4C(F)(F)F)cc3F)C(=O)O)c3c2COC3)c(=O)n1C
InChIInChI=1S/C31H27F8N3O6/c1-14-7-20(30(34,35)36)25(28(44)41(14)2)17-4-3-15(18-11-48-12-19(17)18)8-23(29(45)46)40-27(43)26-21(32)9-16(10-22(26)33)42-5-6-47-13-24(42)31(37,38)39/h3-4,7,9-10,23-24H,5-6,8,11-13H2,1-2H3,(H,40,43)(H,45,46)/t23?,24-/m1/s1
InChIKeyWTBGSWOUUPKUIE-XMMISQBUSA-N
XLogP4.88
TPSA110.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500689.56
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[7-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-1,3-dihydro-2-benzofuran-4-yl]propanoic 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-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[7-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-1,3-dihydro-2-benzofuran-4-yl]propanoic acid?
The IUPAC name of 2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[7-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-1,3-dihydro-2-benzofuran-4-yl]propanoic acid (CID 146565366) is 2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[7-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-1,3-dihydro-2-benzofuran-4-yl]propanoic acid.
What is the SMILES notation for 2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[7-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-1,3-dihydro-2-benzofuran-4-yl]propanoic acid?
The canonical SMILES for 2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[7-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-1,3-dihydro-2-benzofuran-4-yl]propanoic acid is Cc1cc(C(F)(F)F)c(-c2ccc(CC(NC(=O)c3c(F)cc(N4CCOC[C@@H]4C(F)(F)F)cc3F)C(=O)O)c3c2COC3)c(=O)n1C.
What is the InChIKey of 2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[7-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-1,3-dihydro-2-benzofuran-4-yl]propanoic acid?
The InChIKey is WTBGSWOUUPKUIE-XMMISQBUSA-N. The full InChI is InChI=1S/C31H27F8N3O6/c1-14-7-20(30(34,35)36)25(28(44)41(14)2)17-4-3-15(18-11-48-12-19(17)18)8-23(29(45)46)40-27(43)26-21(32)9-16(10-22(26)33)42-5-6-47-13-24(42)31(37,38)39/h3-4,7,9-10,23-24H,5-6,8,11-13H2,1-2H3,(H,40,43)(H,45,46)/t23?,24-/m1/s1.
What are the key properties of 2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[7-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-1,3-dihydro-2-benzofuran-4-yl]propanoic acid?
2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[7-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-1,3-dihydro-2-benzofuran-4-yl]propanoic acid has a molecular weight of 689.56 g/mol, XLogP of 4.88, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[7-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-1,3-dihydro-2-benzofuran-4-yl]propanoic acid is sourced from PubChem (CID 146565366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).