2-[(2,6-difluorobenzoyl)amino]-3-[3-[[2-(1,1-difluoroethyl)-4-(2-fluoropropan-2-yl)phenyl]methyl]phenyl]propanoic acid

C28H26F5NO3 — CID 177030432

IUPAC2-[(2,6-difluorobenzoyl)amino]-3-[3-[[2-(1,1-difluoroethyl)-4-(2-fluoropropan-2-yl)phenyl]methyl]phenyl]propanoic acid
SMILESCC(C)(F)c1ccc(Cc2cccc(CC(NC(=O)c3c(F)cccc3F)C(=O)O)c2)c(C(C)(F)F)c1
InChIInChI=1S/C28H26F5NO3/c1-27(2,31)19-11-10-18(20(15-19)28(3,32)33)13-16-6-4-7-17(12-16)14-23(26(36)37)34-25(35)24-21(29)8-5-9-22(24)30/h4-12,15,23H,13-14H2,1-3H3,(H,34,35)(H,36,37)
InChIKeyMKHOEWXSFQMJML-UHFFFAOYSA-N
MW519.51 g/mol
LogP6.30
Rot. Bonds9

About 2-[(2,6-difluorobenzoyl)amino]-3-[3-[[2-(1,1-difluoroethyl)-4-(2-fluoropropan-2-yl)phenyl]methyl]phenyl]propanoic acid

2-[(2,6-difluorobenzoyl)amino]-3-[3-[[2-(1,1-difluoroethyl)-4-(2-fluoropropan-2-yl)phenyl]methyl]phenyl]propanoic acid (PubChem CID 177030432) has the molecular formula C28H26F5NO3 and a molecular weight of 519.51 g/mol. Its IUPAC name is 2-[(2,6-difluorobenzoyl)amino]-3-[3-[[2-(1,1-difluoroethyl)-4-(2-fluoropropan-2-yl)phenyl]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[(2,6-difluorobenzoyl)amino]-3-[3-[[2-(1,1-difluoroethyl)-4-(2-fluoropropan-2-yl)phenyl]methyl]phenyl]propanoic acid
PubChem CID177030432
Molecular FormulaC28H26F5NO3
Molecular Weight519.51 g/mol
Exact Mass519.18
IUPAC Name2-[(2,6-difluorobenzoyl)amino]-3-[3-[[2-(1,1-difluoroethyl)-4-(2-fluoropropan-2-yl)phenyl]methyl]phenyl]propanoic acid
SMILESCC(C)(F)c1ccc(Cc2cccc(CC(NC(=O)c3c(F)cccc3F)C(=O)O)c2)c(C(C)(F)F)c1
InChIInChI=1S/C28H26F5NO3/c1-27(2,31)19-11-10-18(20(15-19)28(3,32)33)13-16-6-4-7-17(12-16)14-23(26(36)37)34-25(35)24-21(29)8-5-9-22(24)30/h4-12,15,23H,13-14H2,1-3H3,(H,34,35)(H,36,37)
InChIKeyMKHOEWXSFQMJML-UHFFFAOYSA-N
XLogP6.30
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.51
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-difluorobenzoyl)amino]-3-[3-[[2-(1,1-difluoroethyl)-4-(2-fluoropropan-2-yl)phenyl]methyl]phenyl]propanoic acid?
The IUPAC name of 2-[(2,6-difluorobenzoyl)amino]-3-[3-[[2-(1,1-difluoroethyl)-4-(2-fluoropropan-2-yl)phenyl]methyl]phenyl]propanoic acid (CID 177030432) is 2-[(2,6-difluorobenzoyl)amino]-3-[3-[[2-(1,1-difluoroethyl)-4-(2-fluoropropan-2-yl)phenyl]methyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[(2,6-difluorobenzoyl)amino]-3-[3-[[2-(1,1-difluoroethyl)-4-(2-fluoropropan-2-yl)phenyl]methyl]phenyl]propanoic acid?
The canonical SMILES for 2-[(2,6-difluorobenzoyl)amino]-3-[3-[[2-(1,1-difluoroethyl)-4-(2-fluoropropan-2-yl)phenyl]methyl]phenyl]propanoic acid is CC(C)(F)c1ccc(Cc2cccc(CC(NC(=O)c3c(F)cccc3F)C(=O)O)c2)c(C(C)(F)F)c1.
What is the InChIKey of 2-[(2,6-difluorobenzoyl)amino]-3-[3-[[2-(1,1-difluoroethyl)-4-(2-fluoropropan-2-yl)phenyl]methyl]phenyl]propanoic acid?
The InChIKey is MKHOEWXSFQMJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F5NO3/c1-27(2,31)19-11-10-18(20(15-19)28(3,32)33)13-16-6-4-7-17(12-16)14-23(26(36)37)34-25(35)24-21(29)8-5-9-22(24)30/h4-12,15,23H,13-14H2,1-3H3,(H,34,35)(H,36,37).
What are the key properties of 2-[(2,6-difluorobenzoyl)amino]-3-[3-[[2-(1,1-difluoroethyl)-4-(2-fluoropropan-2-yl)phenyl]methyl]phenyl]propanoic acid?
2-[(2,6-difluorobenzoyl)amino]-3-[3-[[2-(1,1-difluoroethyl)-4-(2-fluoropropan-2-yl)phenyl]methyl]phenyl]propanoic acid has a molecular weight of 519.51 g/mol, XLogP of 6.30, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-difluorobenzoyl)amino]-3-[3-[[2-(1,1-difluoroethyl)-4-(2-fluoropropan-2-yl)phenyl]methyl]phenyl]propanoic acid is sourced from PubChem (CID 177030432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).