2-[3-[[2-bromo-6-(difluoromethoxy)-4-(2-fluoropropan-2-yl)phenyl]carbamoyl]-2-fluoroanilino]acetic acid

C19H17BrF4N2O4 — CID 175592379

IUPAC2-[3-[[2-bromo-6-(difluoromethoxy)-4-(2-fluoropropan-2-yl)phenyl]carbamoyl]-2-fluoroanilino]acetic acid
SMILESCC(C)(F)c1cc(Br)c(NC(=O)c2cccc(NCC(=O)O)c2F)c(OC(F)F)c1
InChIInChI=1S/C19H17BrF4N2O4/c1-19(2,24)9-6-11(20)16(13(7-9)30-18(22)23)26-17(29)10-4-3-5-12(15(10)21)25-8-14(27)28/h3-7,18,25H,8H2,1-2H3,(H,26,29)(H,27,28)
InChIKeyAFQRLCUTBAEOFN-UHFFFAOYSA-N
MW493.25 g/mol
LogP5.14
Rot. Bonds8

About 2-[3-[[2-bromo-6-(difluoromethoxy)-4-(2-fluoropropan-2-yl)phenyl]carbamoyl]-2-fluoroanilino]acetic acid

2-[3-[[2-bromo-6-(difluoromethoxy)-4-(2-fluoropropan-2-yl)phenyl]carbamoyl]-2-fluoroanilino]acetic acid (PubChem CID 175592379) has the molecular formula C19H17BrF4N2O4 and a molecular weight of 493.25 g/mol. Its IUPAC name is 2-[3-[[2-bromo-6-(difluoromethoxy)-4-(2-fluoropropan-2-yl)phenyl]carbamoyl]-2-fluoroanilino]acetic acid.

Molecular Properties

Compound Name2-[3-[[2-bromo-6-(difluoromethoxy)-4-(2-fluoropropan-2-yl)phenyl]carbamoyl]-2-fluoroanilino]acetic acid
PubChem CID175592379
Molecular FormulaC19H17BrF4N2O4
Molecular Weight493.25 g/mol
Exact Mass492.03
IUPAC Name2-[3-[[2-bromo-6-(difluoromethoxy)-4-(2-fluoropropan-2-yl)phenyl]carbamoyl]-2-fluoroanilino]acetic acid
SMILESCC(C)(F)c1cc(Br)c(NC(=O)c2cccc(NCC(=O)O)c2F)c(OC(F)F)c1
InChIInChI=1S/C19H17BrF4N2O4/c1-19(2,24)9-6-11(20)16(13(7-9)30-18(22)23)26-17(29)10-4-3-5-12(15(10)21)25-8-14(27)28/h3-7,18,25H,8H2,1-2H3,(H,26,29)(H,27,28)
InChIKeyAFQRLCUTBAEOFN-UHFFFAOYSA-N
XLogP5.14
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.25
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-N-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-fluorobenzamide;N-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(cyclopropylmethylamino)-2-fluorobenzamide;2-cyclopropylacetaldehyde
CID 159129172
N-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-fluoro-3-[(4-fluorobenzoyl)-methylamino]benzamide
CID 155095632
N-[2-bromo-6-(difluoromethoxy)-4-fluorophenyl]-2-fluoro-3-nitrobenzamide
CID 118203716
N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-2-fluoro-3-(2-methylpropylamino)benzamide
CID 156787357
N-[3-[[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]carbamoyl]-2-fluorophenyl]-N-(cyclopropylmethyl)-2,2-difluoro-1,3-benzodioxole-5-carboxamide;N-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(cyclopropylmethylamino)-2-fluorobenzamide;2,2-difluoro-1,3-benzodioxole-5-carbonyl chloride;2,2-difluoro-1,3-benzodioxole-5-carboxylic acid
CID 165001758
ethyl 2-[3-[[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]carbamoyl]-2-fluoro-N-(pyridine-3-carbonyl)anilino]acetate
CID 175592378
N-[3-[2-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]acetyl]-2-fluorophenyl]-1-oxidopyridin-1-ium-4-carboxamide
CID 149093523
3-amino-N-[2-bromo-6-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-fluorobenzamide;N-[2-bromo-6-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-fluoro-3-(propylamino)benzamide;methanol
CID 160770244
N-[3-[[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]carbamoyl]-2-fluorophenyl]-N-(cyclopropylmethyl)-2,2-difluoro-1,3-benzodioxole-5-carboxamide
CID 164806252
N-[3-[[2-bromo-4-(1-chloro-1,1,2,3,3,3-hexafluoropropan-2-yl)-6-(difluoromethoxy)phenyl]carbamoyl]-2-methoxyphenyl]-N-ethylpyridin-1-ium-4-carboxamide
CID 140761663
3-[cyclopropylmethyl-(4-fluorobenzoyl)amino]-N-[2,6-dibromo-4-(2-fluoropropan-2-yl)phenyl]-2-fluorobenzamide
CID 164819581
N-[2-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-3-[ethyl-(2-methoxybenzoyl)amino]-2-fluorobenzamide
CID 154622963

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-bromo-6-(difluoromethoxy)-4-(2-fluoropropan-2-yl)phenyl]carbamoyl]-2-fluoroanilino]acetic acid?
The IUPAC name of 2-[3-[[2-bromo-6-(difluoromethoxy)-4-(2-fluoropropan-2-yl)phenyl]carbamoyl]-2-fluoroanilino]acetic acid (CID 175592379) is 2-[3-[[2-bromo-6-(difluoromethoxy)-4-(2-fluoropropan-2-yl)phenyl]carbamoyl]-2-fluoroanilino]acetic acid.
What is the SMILES notation for 2-[3-[[2-bromo-6-(difluoromethoxy)-4-(2-fluoropropan-2-yl)phenyl]carbamoyl]-2-fluoroanilino]acetic acid?
The canonical SMILES for 2-[3-[[2-bromo-6-(difluoromethoxy)-4-(2-fluoropropan-2-yl)phenyl]carbamoyl]-2-fluoroanilino]acetic acid is CC(C)(F)c1cc(Br)c(NC(=O)c2cccc(NCC(=O)O)c2F)c(OC(F)F)c1.
What is the InChIKey of 2-[3-[[2-bromo-6-(difluoromethoxy)-4-(2-fluoropropan-2-yl)phenyl]carbamoyl]-2-fluoroanilino]acetic acid?
The InChIKey is AFQRLCUTBAEOFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrF4N2O4/c1-19(2,24)9-6-11(20)16(13(7-9)30-18(22)23)26-17(29)10-4-3-5-12(15(10)21)25-8-14(27)28/h3-7,18,25H,8H2,1-2H3,(H,26,29)(H,27,28).
What are the key properties of 2-[3-[[2-bromo-6-(difluoromethoxy)-4-(2-fluoropropan-2-yl)phenyl]carbamoyl]-2-fluoroanilino]acetic acid?
2-[3-[[2-bromo-6-(difluoromethoxy)-4-(2-fluoropropan-2-yl)phenyl]carbamoyl]-2-fluoroanilino]acetic acid has a molecular weight of 493.25 g/mol, XLogP of 5.14, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-bromo-6-(difluoromethoxy)-4-(2-fluoropropan-2-yl)phenyl]carbamoyl]-2-fluoroanilino]acetic acid is sourced from PubChem (CID 175592379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).