(5S)-N-[(3-chloro-4-fluorophenyl)-[1-(difluoromethyl)pyrazol-3-yl]methyl]-2-oxo-1,3-oxazolidine-5-carboxamide

C15H12ClF3N4O3 — CID 162520600

IUPAC(5S)-N-[(3-chloro-4-fluorophenyl)-[1-(difluoromethyl)pyrazol-3-yl]methyl]-2-oxo-1,3-oxazolidine-5-carboxamide
SMILESO=C1NC[C@@H](C(=O)NC(c2ccc(F)c(Cl)c2)c2ccn(C(F)F)n2)O1
InChIInChI=1S/C15H12ClF3N4O3/c16-8-5-7(1-2-9(8)17)12(10-3-4-23(22-10)14(18)19)21-13(24)11-6-20-15(25)26-11/h1-5,11-12,14H,6H2,(H,20,25)(H,21,24)/t11-,12?/m0/s1
InChIKeyXEFMVNQBWGBYQW-PXYINDEMSA-N
MW388.73 g/mol
LogP2.38
Rot. Bonds5

About (5S)-N-[(3-chloro-4-fluorophenyl)-[1-(difluoromethyl)pyrazol-3-yl]methyl]-2-oxo-1,3-oxazolidine-5-carboxamide

(5S)-N-[(3-chloro-4-fluorophenyl)-[1-(difluoromethyl)pyrazol-3-yl]methyl]-2-oxo-1,3-oxazolidine-5-carboxamide (PubChem CID 162520600) has the molecular formula C15H12ClF3N4O3 and a molecular weight of 388.73 g/mol. Its IUPAC name is (5S)-N-[(3-chloro-4-fluorophenyl)-[1-(difluoromethyl)pyrazol-3-yl]methyl]-2-oxo-1,3-oxazolidine-5-carboxamide.

Molecular Properties

Compound Name(5S)-N-[(3-chloro-4-fluorophenyl)-[1-(difluoromethyl)pyrazol-3-yl]methyl]-2-oxo-1,3-oxazolidine-5-carboxamide
PubChem CID162520600
Molecular FormulaC15H12ClF3N4O3
Molecular Weight388.73 g/mol
Exact Mass388.06
IUPAC Name(5S)-N-[(3-chloro-4-fluorophenyl)-[1-(difluoromethyl)pyrazol-3-yl]methyl]-2-oxo-1,3-oxazolidine-5-carboxamide
SMILESO=C1NC[C@@H](C(=O)NC(c2ccc(F)c(Cl)c2)c2ccn(C(F)F)n2)O1
InChIInChI=1S/C15H12ClF3N4O3/c16-8-5-7(1-2-9(8)17)12(10-3-4-23(22-10)14(18)19)21-13(24)11-6-20-15(25)26-11/h1-5,11-12,14H,6H2,(H,20,25)(H,21,24)/t11-,12?/m0/s1
InChIKeyXEFMVNQBWGBYQW-PXYINDEMSA-N
XLogP2.38
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.73
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5S)-N-[(3-chloro-4-fluorophenyl)-[1-(difluoromethyl)pyrazol-3-yl]methyl]-2-oxo-1,3-oxazolidine-5-carboxamide?
The IUPAC name of (5S)-N-[(3-chloro-4-fluorophenyl)-[1-(difluoromethyl)pyrazol-3-yl]methyl]-2-oxo-1,3-oxazolidine-5-carboxamide (CID 162520600) is (5S)-N-[(3-chloro-4-fluorophenyl)-[1-(difluoromethyl)pyrazol-3-yl]methyl]-2-oxo-1,3-oxazolidine-5-carboxamide.
What is the SMILES notation for (5S)-N-[(3-chloro-4-fluorophenyl)-[1-(difluoromethyl)pyrazol-3-yl]methyl]-2-oxo-1,3-oxazolidine-5-carboxamide?
The canonical SMILES for (5S)-N-[(3-chloro-4-fluorophenyl)-[1-(difluoromethyl)pyrazol-3-yl]methyl]-2-oxo-1,3-oxazolidine-5-carboxamide is O=C1NC[C@@H](C(=O)NC(c2ccc(F)c(Cl)c2)c2ccn(C(F)F)n2)O1.
What is the InChIKey of (5S)-N-[(3-chloro-4-fluorophenyl)-[1-(difluoromethyl)pyrazol-3-yl]methyl]-2-oxo-1,3-oxazolidine-5-carboxamide?
The InChIKey is XEFMVNQBWGBYQW-PXYINDEMSA-N. The full InChI is InChI=1S/C15H12ClF3N4O3/c16-8-5-7(1-2-9(8)17)12(10-3-4-23(22-10)14(18)19)21-13(24)11-6-20-15(25)26-11/h1-5,11-12,14H,6H2,(H,20,25)(H,21,24)/t11-,12?/m0/s1.
What are the key properties of (5S)-N-[(3-chloro-4-fluorophenyl)-[1-(difluoromethyl)pyrazol-3-yl]methyl]-2-oxo-1,3-oxazolidine-5-carboxamide?
(5S)-N-[(3-chloro-4-fluorophenyl)-[1-(difluoromethyl)pyrazol-3-yl]methyl]-2-oxo-1,3-oxazolidine-5-carboxamide has a molecular weight of 388.73 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-[(3-chloro-4-fluorophenyl)-[1-(difluoromethyl)pyrazol-3-yl]methyl]-2-oxo-1,3-oxazolidine-5-carboxamide is sourced from PubChem (CID 162520600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).