1-[5-[2,6-dichloro-N-(difluoromethyl)-4-fluoroanilino]-2-fluorophenyl]-2-(3-hydroxypyrrolidin-1-yl)ethanone

C19H16Cl2F4N2O2 — CID 45102075

IUPAC1-[5-[2,6-dichloro-N-(difluoromethyl)-4-fluoroanilino]-2-fluorophenyl]-2-(3-hydroxypyrrolidin-1-yl)ethanone
SMILESO=C(CN1CCC(O)C1)c1cc(N(c2c(Cl)cc(F)cc2Cl)C(F)F)ccc1F
InChIInChI=1S/C19H16Cl2F4N2O2/c20-14-5-10(22)6-15(21)18(14)27(19(24)25)11-1-2-16(23)13(7-11)17(29)9-26-4-3-12(28)8-26/h1-2,5-7,12,19,28H,3-4,8-9H2
InChIKeySBRWQMYQJRUQSF-UHFFFAOYSA-N
MW451.25 g/mol
LogP4.88
Rot. Bonds6

About 1-[5-[2,6-dichloro-N-(difluoromethyl)-4-fluoroanilino]-2-fluorophenyl]-2-(3-hydroxypyrrolidin-1-yl)ethanone

1-[5-[2,6-dichloro-N-(difluoromethyl)-4-fluoroanilino]-2-fluorophenyl]-2-(3-hydroxypyrrolidin-1-yl)ethanone (PubChem CID 45102075) has the molecular formula C19H16Cl2F4N2O2 and a molecular weight of 451.25 g/mol. Its IUPAC name is 1-[5-[2,6-dichloro-N-(difluoromethyl)-4-fluoroanilino]-2-fluorophenyl]-2-(3-hydroxypyrrolidin-1-yl)ethanone.

Molecular Properties

Compound Name1-[5-[2,6-dichloro-N-(difluoromethyl)-4-fluoroanilino]-2-fluorophenyl]-2-(3-hydroxypyrrolidin-1-yl)ethanone
PubChem CID45102075
Molecular FormulaC19H16Cl2F4N2O2
Molecular Weight451.25 g/mol
Exact Mass450.05
IUPAC Name1-[5-[2,6-dichloro-N-(difluoromethyl)-4-fluoroanilino]-2-fluorophenyl]-2-(3-hydroxypyrrolidin-1-yl)ethanone
SMILESO=C(CN1CCC(O)C1)c1cc(N(c2c(Cl)cc(F)cc2Cl)C(F)F)ccc1F
InChIInChI=1S/C19H16Cl2F4N2O2/c20-14-5-10(22)6-15(21)18(14)27(19(24)25)11-1-2-16(23)13(7-11)17(29)9-26-4-3-12(28)8-26/h1-2,5-7,12,19,28H,3-4,8-9H2
InChIKeySBRWQMYQJRUQSF-UHFFFAOYSA-N
XLogP4.88
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.25
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[2,6-dichloro-N-(difluoromethyl)-4-fluoroanilino]-2-fluorophenyl]-2-(3-hydroxypyrrolidin-1-yl)ethanone?
The IUPAC name of 1-[5-[2,6-dichloro-N-(difluoromethyl)-4-fluoroanilino]-2-fluorophenyl]-2-(3-hydroxypyrrolidin-1-yl)ethanone (CID 45102075) is 1-[5-[2,6-dichloro-N-(difluoromethyl)-4-fluoroanilino]-2-fluorophenyl]-2-(3-hydroxypyrrolidin-1-yl)ethanone.
What is the SMILES notation for 1-[5-[2,6-dichloro-N-(difluoromethyl)-4-fluoroanilino]-2-fluorophenyl]-2-(3-hydroxypyrrolidin-1-yl)ethanone?
The canonical SMILES for 1-[5-[2,6-dichloro-N-(difluoromethyl)-4-fluoroanilino]-2-fluorophenyl]-2-(3-hydroxypyrrolidin-1-yl)ethanone is O=C(CN1CCC(O)C1)c1cc(N(c2c(Cl)cc(F)cc2Cl)C(F)F)ccc1F.
What is the InChIKey of 1-[5-[2,6-dichloro-N-(difluoromethyl)-4-fluoroanilino]-2-fluorophenyl]-2-(3-hydroxypyrrolidin-1-yl)ethanone?
The InChIKey is SBRWQMYQJRUQSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2F4N2O2/c20-14-5-10(22)6-15(21)18(14)27(19(24)25)11-1-2-16(23)13(7-11)17(29)9-26-4-3-12(28)8-26/h1-2,5-7,12,19,28H,3-4,8-9H2.
What are the key properties of 1-[5-[2,6-dichloro-N-(difluoromethyl)-4-fluoroanilino]-2-fluorophenyl]-2-(3-hydroxypyrrolidin-1-yl)ethanone?
1-[5-[2,6-dichloro-N-(difluoromethyl)-4-fluoroanilino]-2-fluorophenyl]-2-(3-hydroxypyrrolidin-1-yl)ethanone has a molecular weight of 451.25 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2,6-dichloro-N-(difluoromethyl)-4-fluoroanilino]-2-fluorophenyl]-2-(3-hydroxypyrrolidin-1-yl)ethanone is sourced from PubChem (CID 45102075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).