1-N-[(2S)-2-(3-bromo-4-fluorophenyl)-2-hydroxyethyl]-1-N'-(2,6-difluorophenyl)cyclopropane-1,1-dicarboxamide

C19H16BrF3N2O3 — CID 166365818

IUPAC1-N-[(2S)-2-(3-bromo-4-fluorophenyl)-2-hydroxyethyl]-1-N'-(2,6-difluorophenyl)cyclopropane-1,1-dicarboxamide
SMILESO=C(NC[C@@H](O)c1ccc(F)c(Br)c1)C1(C(=O)Nc2c(F)cccc2F)CC1
InChIInChI=1S/C19H16BrF3N2O3/c20-11-8-10(4-5-12(11)21)15(26)9-24-17(27)19(6-7-19)18(28)25-16-13(22)2-1-3-14(16)23/h1-5,8,15,26H,6-7,9H2,(H,24,27)(H,25,28)/t15-/m1/s1
InChIKeyHSHUUJFQKGUMNG-OAHLLOKOSA-N
MW457.25 g/mol
LogP3.43
Rot. Bonds6

About 1-N-[(2S)-2-(3-bromo-4-fluorophenyl)-2-hydroxyethyl]-1-N'-(2,6-difluorophenyl)cyclopropane-1,1-dicarboxamide

1-N-[(2S)-2-(3-bromo-4-fluorophenyl)-2-hydroxyethyl]-1-N'-(2,6-difluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 166365818) has the molecular formula C19H16BrF3N2O3 and a molecular weight of 457.25 g/mol. Its IUPAC name is 1-N-[(2S)-2-(3-bromo-4-fluorophenyl)-2-hydroxyethyl]-1-N'-(2,6-difluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N-[(2S)-2-(3-bromo-4-fluorophenyl)-2-hydroxyethyl]-1-N'-(2,6-difluorophenyl)cyclopropane-1,1-dicarboxamide
PubChem CID166365818
Molecular FormulaC19H16BrF3N2O3
Molecular Weight457.25 g/mol
Exact Mass456.03
IUPAC Name1-N-[(2S)-2-(3-bromo-4-fluorophenyl)-2-hydroxyethyl]-1-N'-(2,6-difluorophenyl)cyclopropane-1,1-dicarboxamide
SMILESO=C(NC[C@@H](O)c1ccc(F)c(Br)c1)C1(C(=O)Nc2c(F)cccc2F)CC1
InChIInChI=1S/C19H16BrF3N2O3/c20-11-8-10(4-5-12(11)21)15(26)9-24-17(27)19(6-7-19)18(28)25-16-13(22)2-1-3-14(16)23/h1-5,8,15,26H,6-7,9H2,(H,24,27)(H,25,28)/t15-/m1/s1
InChIKeyHSHUUJFQKGUMNG-OAHLLOKOSA-N
XLogP3.43
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.25
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N-[(2S)-2-(3-bromo-4-fluorophenyl)-2-hydroxyethyl]-1-N'-(2,6-difluorophenyl)cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N-[(2S)-2-(3-bromo-4-fluorophenyl)-2-hydroxyethyl]-1-N'-(2,6-difluorophenyl)cyclopropane-1,1-dicarboxamide (CID 166365818) is 1-N-[(2S)-2-(3-bromo-4-fluorophenyl)-2-hydroxyethyl]-1-N'-(2,6-difluorophenyl)cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N-[(2S)-2-(3-bromo-4-fluorophenyl)-2-hydroxyethyl]-1-N'-(2,6-difluorophenyl)cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N-[(2S)-2-(3-bromo-4-fluorophenyl)-2-hydroxyethyl]-1-N'-(2,6-difluorophenyl)cyclopropane-1,1-dicarboxamide is O=C(NC[C@@H](O)c1ccc(F)c(Br)c1)C1(C(=O)Nc2c(F)cccc2F)CC1.
What is the InChIKey of 1-N-[(2S)-2-(3-bromo-4-fluorophenyl)-2-hydroxyethyl]-1-N'-(2,6-difluorophenyl)cyclopropane-1,1-dicarboxamide?
The InChIKey is HSHUUJFQKGUMNG-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H16BrF3N2O3/c20-11-8-10(4-5-12(11)21)15(26)9-24-17(27)19(6-7-19)18(28)25-16-13(22)2-1-3-14(16)23/h1-5,8,15,26H,6-7,9H2,(H,24,27)(H,25,28)/t15-/m1/s1.
What are the key properties of 1-N-[(2S)-2-(3-bromo-4-fluorophenyl)-2-hydroxyethyl]-1-N'-(2,6-difluorophenyl)cyclopropane-1,1-dicarboxamide?
1-N-[(2S)-2-(3-bromo-4-fluorophenyl)-2-hydroxyethyl]-1-N'-(2,6-difluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 457.25 g/mol, XLogP of 3.43, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(2S)-2-(3-bromo-4-fluorophenyl)-2-hydroxyethyl]-1-N'-(2,6-difluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 166365818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).