(5S)-N-[(3-chloro-2,4-difluorophenyl)-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]methyl]-2-oxo-1,3-oxazolidine-5-carboxamide

C17H15ClF4N2O3 — CID 170218321

IUPAC(5S)-N-[(3-chloro-2,4-difluorophenyl)-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]methyl]-2-oxo-1,3-oxazolidine-5-carboxamide
SMILESO=C1NC[C@@H](C(=O)NC(c2ccc(F)c(Cl)c2F)C2C[C@@H]3[C@H](C2)C3(F)F)O1
InChIInChI=1S/C17H15ClF4N2O3/c18-12-10(19)2-1-7(13(12)20)14(6-3-8-9(4-6)17(8,21)22)24-15(25)11-5-23-16(26)27-11/h1-2,6,8-9,11,14H,3-5H2,(H,23,26)(H,24,25)/t6?,8-,9+,11-,14?/m0/s1
InChIKeyNUVWKTHRLHFQRB-SBEMKUKKSA-N
MW406.76 g/mol
LogP3.18
Rot. Bonds4

About (5S)-N-[(3-chloro-2,4-difluorophenyl)-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]methyl]-2-oxo-1,3-oxazolidine-5-carboxamide

(5S)-N-[(3-chloro-2,4-difluorophenyl)-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]methyl]-2-oxo-1,3-oxazolidine-5-carboxamide (PubChem CID 170218321) has the molecular formula C17H15ClF4N2O3 and a molecular weight of 406.76 g/mol. Its IUPAC name is (5S)-N-[(3-chloro-2,4-difluorophenyl)-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]methyl]-2-oxo-1,3-oxazolidine-5-carboxamide.

Molecular Properties

Compound Name(5S)-N-[(3-chloro-2,4-difluorophenyl)-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]methyl]-2-oxo-1,3-oxazolidine-5-carboxamide
PubChem CID170218321
Molecular FormulaC17H15ClF4N2O3
Molecular Weight406.76 g/mol
Exact Mass406.07
IUPAC Name(5S)-N-[(3-chloro-2,4-difluorophenyl)-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]methyl]-2-oxo-1,3-oxazolidine-5-carboxamide
SMILESO=C1NC[C@@H](C(=O)NC(c2ccc(F)c(Cl)c2F)C2C[C@@H]3[C@H](C2)C3(F)F)O1
InChIInChI=1S/C17H15ClF4N2O3/c18-12-10(19)2-1-7(13(12)20)14(6-3-8-9(4-6)17(8,21)22)24-15(25)11-5-23-16(26)27-11/h1-2,6,8-9,11,14H,3-5H2,(H,23,26)(H,24,25)/t6?,8-,9+,11-,14?/m0/s1
InChIKeyNUVWKTHRLHFQRB-SBEMKUKKSA-N
XLogP3.18
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.76
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze (5S)-N-[(3-chloro-2,4-difluorophenyl)-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]methyl]-2-oxo-1,3-oxazolidine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-N-[(3-chloro-2,4-difluorophenyl)-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]methyl]-2-oxo-1,3-oxazolidine-5-carboxamide?
The IUPAC name of (5S)-N-[(3-chloro-2,4-difluorophenyl)-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]methyl]-2-oxo-1,3-oxazolidine-5-carboxamide (CID 170218321) is (5S)-N-[(3-chloro-2,4-difluorophenyl)-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]methyl]-2-oxo-1,3-oxazolidine-5-carboxamide.
What is the SMILES notation for (5S)-N-[(3-chloro-2,4-difluorophenyl)-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]methyl]-2-oxo-1,3-oxazolidine-5-carboxamide?
The canonical SMILES for (5S)-N-[(3-chloro-2,4-difluorophenyl)-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]methyl]-2-oxo-1,3-oxazolidine-5-carboxamide is O=C1NC[C@@H](C(=O)NC(c2ccc(F)c(Cl)c2F)C2C[C@@H]3[C@H](C2)C3(F)F)O1.
What is the InChIKey of (5S)-N-[(3-chloro-2,4-difluorophenyl)-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]methyl]-2-oxo-1,3-oxazolidine-5-carboxamide?
The InChIKey is NUVWKTHRLHFQRB-SBEMKUKKSA-N. The full InChI is InChI=1S/C17H15ClF4N2O3/c18-12-10(19)2-1-7(13(12)20)14(6-3-8-9(4-6)17(8,21)22)24-15(25)11-5-23-16(26)27-11/h1-2,6,8-9,11,14H,3-5H2,(H,23,26)(H,24,25)/t6?,8-,9+,11-,14?/m0/s1.
What are the key properties of (5S)-N-[(3-chloro-2,4-difluorophenyl)-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]methyl]-2-oxo-1,3-oxazolidine-5-carboxamide?
(5S)-N-[(3-chloro-2,4-difluorophenyl)-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]methyl]-2-oxo-1,3-oxazolidine-5-carboxamide has a molecular weight of 406.76 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-[(3-chloro-2,4-difluorophenyl)-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]methyl]-2-oxo-1,3-oxazolidine-5-carboxamide is sourced from PubChem (CID 170218321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).