2-[3-(3-bromo-5-chlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-N-(3-oxo-1,2-oxazolidin-4-yl)pyrimidine-5-carboxamide

C19H16BrClF3N5O3 — CID 126693887

IUPAC2-[3-(3-bromo-5-chlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-N-(3-oxo-1,2-oxazolidin-4-yl)pyrimidine-5-carboxamide
SMILESO=C(NC1CONC1=O)c1cnc(N2CCC(c3cc(Cl)cc(Br)c3)(C(F)(F)F)C2)nc1
InChIInChI=1S/C19H16BrClF3N5O3/c20-12-3-11(4-13(21)5-12)18(19(22,23)24)1-2-29(9-18)17-25-6-10(7-26-17)15(30)27-14-8-32-28-16(14)31/h3-7,14H,1-2,8-9H2,(H,27,30)(H,28,31)
InChIKeyRCBJYBCAJUFSAF-UHFFFAOYSA-N
MW534.72 g/mol
LogP2.76
Rot. Bonds4

About 2-[3-(3-bromo-5-chlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-N-(3-oxo-1,2-oxazolidin-4-yl)pyrimidine-5-carboxamide

2-[3-(3-bromo-5-chlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-N-(3-oxo-1,2-oxazolidin-4-yl)pyrimidine-5-carboxamide (PubChem CID 126693887) has the molecular formula C19H16BrClF3N5O3 and a molecular weight of 534.72 g/mol. Its IUPAC name is 2-[3-(3-bromo-5-chlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-N-(3-oxo-1,2-oxazolidin-4-yl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[3-(3-bromo-5-chlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-N-(3-oxo-1,2-oxazolidin-4-yl)pyrimidine-5-carboxamide
PubChem CID126693887
Molecular FormulaC19H16BrClF3N5O3
Molecular Weight534.72 g/mol
Exact Mass533.01
IUPAC Name2-[3-(3-bromo-5-chlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-N-(3-oxo-1,2-oxazolidin-4-yl)pyrimidine-5-carboxamide
SMILESO=C(NC1CONC1=O)c1cnc(N2CCC(c3cc(Cl)cc(Br)c3)(C(F)(F)F)C2)nc1
InChIInChI=1S/C19H16BrClF3N5O3/c20-12-3-11(4-13(21)5-12)18(19(22,23)24)1-2-29(9-18)17-25-6-10(7-26-17)15(30)27-14-8-32-28-16(14)31/h3-7,14H,1-2,8-9H2,(H,27,30)(H,28,31)
InChIKeyRCBJYBCAJUFSAF-UHFFFAOYSA-N
XLogP2.76
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.72
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-bromo-5-chlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-N-(3-oxo-1,2-oxazolidin-4-yl)pyrimidine-5-carboxamide?
The IUPAC name of 2-[3-(3-bromo-5-chlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-N-(3-oxo-1,2-oxazolidin-4-yl)pyrimidine-5-carboxamide (CID 126693887) is 2-[3-(3-bromo-5-chlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-N-(3-oxo-1,2-oxazolidin-4-yl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[3-(3-bromo-5-chlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-N-(3-oxo-1,2-oxazolidin-4-yl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[3-(3-bromo-5-chlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-N-(3-oxo-1,2-oxazolidin-4-yl)pyrimidine-5-carboxamide is O=C(NC1CONC1=O)c1cnc(N2CCC(c3cc(Cl)cc(Br)c3)(C(F)(F)F)C2)nc1.
What is the InChIKey of 2-[3-(3-bromo-5-chlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-N-(3-oxo-1,2-oxazolidin-4-yl)pyrimidine-5-carboxamide?
The InChIKey is RCBJYBCAJUFSAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrClF3N5O3/c20-12-3-11(4-13(21)5-12)18(19(22,23)24)1-2-29(9-18)17-25-6-10(7-26-17)15(30)27-14-8-32-28-16(14)31/h3-7,14H,1-2,8-9H2,(H,27,30)(H,28,31).
What are the key properties of 2-[3-(3-bromo-5-chlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-N-(3-oxo-1,2-oxazolidin-4-yl)pyrimidine-5-carboxamide?
2-[3-(3-bromo-5-chlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-N-(3-oxo-1,2-oxazolidin-4-yl)pyrimidine-5-carboxamide has a molecular weight of 534.72 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-bromo-5-chlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-N-(3-oxo-1,2-oxazolidin-4-yl)pyrimidine-5-carboxamide is sourced from PubChem (CID 126693887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).