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

C18H12ClF2N3O3 — CID 162520704

IUPAC(5S)-N-[(3-chloro-4-fluorophenyl)-(3-cyano-4-fluorophenyl)methyl]-2-oxo-1,3-oxazolidine-5-carboxamide
SMILESN#Cc1cc(C(NC(=O)[C@@H]2CNC(=O)O2)c2ccc(F)c(Cl)c2)ccc1F
InChIInChI=1S/C18H12ClF2N3O3/c19-12-6-10(2-4-14(12)21)16(9-1-3-13(20)11(5-9)7-22)24-17(25)15-8-23-18(26)27-15/h1-6,15-16H,8H2,(H,23,26)(H,24,25)/t15-,16?/m0/s1
InChIKeyRPMRCMFAGORWDD-VYRBHSGPSA-N
MW391.76 g/mol
LogP2.80
Rot. Bonds4

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

(5S)-N-[(3-chloro-4-fluorophenyl)-(3-cyano-4-fluorophenyl)methyl]-2-oxo-1,3-oxazolidine-5-carboxamide (PubChem CID 162520704) has the molecular formula C18H12ClF2N3O3 and a molecular weight of 391.76 g/mol. Its IUPAC name is (5S)-N-[(3-chloro-4-fluorophenyl)-(3-cyano-4-fluorophenyl)methyl]-2-oxo-1,3-oxazolidine-5-carboxamide.

Molecular Properties

Compound Name(5S)-N-[(3-chloro-4-fluorophenyl)-(3-cyano-4-fluorophenyl)methyl]-2-oxo-1,3-oxazolidine-5-carboxamide
PubChem CID162520704
Molecular FormulaC18H12ClF2N3O3
Molecular Weight391.76 g/mol
Exact Mass391.05
IUPAC Name(5S)-N-[(3-chloro-4-fluorophenyl)-(3-cyano-4-fluorophenyl)methyl]-2-oxo-1,3-oxazolidine-5-carboxamide
SMILESN#Cc1cc(C(NC(=O)[C@@H]2CNC(=O)O2)c2ccc(F)c(Cl)c2)ccc1F
InChIInChI=1S/C18H12ClF2N3O3/c19-12-6-10(2-4-14(12)21)16(9-1-3-13(20)11(5-9)7-22)24-17(25)15-8-23-18(26)27-15/h1-6,15-16H,8H2,(H,23,26)(H,24,25)/t15-,16?/m0/s1
InChIKeyRPMRCMFAGORWDD-VYRBHSGPSA-N
XLogP2.80
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.76
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S)-N-[(3-chloro-4-fluorophenyl)-(3-cyano-4-fluorophenyl)methyl]-2-oxo-1,3-oxazolidine-5-carboxamide?
The IUPAC name of (5S)-N-[(3-chloro-4-fluorophenyl)-(3-cyano-4-fluorophenyl)methyl]-2-oxo-1,3-oxazolidine-5-carboxamide (CID 162520704) is (5S)-N-[(3-chloro-4-fluorophenyl)-(3-cyano-4-fluorophenyl)methyl]-2-oxo-1,3-oxazolidine-5-carboxamide.
What is the SMILES notation for (5S)-N-[(3-chloro-4-fluorophenyl)-(3-cyano-4-fluorophenyl)methyl]-2-oxo-1,3-oxazolidine-5-carboxamide?
The canonical SMILES for (5S)-N-[(3-chloro-4-fluorophenyl)-(3-cyano-4-fluorophenyl)methyl]-2-oxo-1,3-oxazolidine-5-carboxamide is N#Cc1cc(C(NC(=O)[C@@H]2CNC(=O)O2)c2ccc(F)c(Cl)c2)ccc1F.
What is the InChIKey of (5S)-N-[(3-chloro-4-fluorophenyl)-(3-cyano-4-fluorophenyl)methyl]-2-oxo-1,3-oxazolidine-5-carboxamide?
The InChIKey is RPMRCMFAGORWDD-VYRBHSGPSA-N. The full InChI is InChI=1S/C18H12ClF2N3O3/c19-12-6-10(2-4-14(12)21)16(9-1-3-13(20)11(5-9)7-22)24-17(25)15-8-23-18(26)27-15/h1-6,15-16H,8H2,(H,23,26)(H,24,25)/t15-,16?/m0/s1.
What are the key properties of (5S)-N-[(3-chloro-4-fluorophenyl)-(3-cyano-4-fluorophenyl)methyl]-2-oxo-1,3-oxazolidine-5-carboxamide?
(5S)-N-[(3-chloro-4-fluorophenyl)-(3-cyano-4-fluorophenyl)methyl]-2-oxo-1,3-oxazolidine-5-carboxamide has a molecular weight of 391.76 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-[(3-chloro-4-fluorophenyl)-(3-cyano-4-fluorophenyl)methyl]-2-oxo-1,3-oxazolidine-5-carboxamide is sourced from PubChem (CID 162520704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).