(4S)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[(2-bromo-5-nitrophenyl)methyl]-4-methyl-1,3-oxazolidin-2-one

C19H13BrF6N2O4 — CID 87121643

IUPAC(4S)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[(2-bromo-5-nitrophenyl)methyl]-4-methyl-1,3-oxazolidin-2-one
SMILESC[C@H]1C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)OC(=O)N1Cc1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C19H13BrF6N2O4/c1-9-16(10-4-12(18(21,22)23)7-13(5-10)19(24,25)26)32-17(29)27(9)8-11-6-14(28(30)31)2-3-15(11)20/h2-7,9,16H,8H2,1H3/t9-,16?/m0/s1
InChIKeyLEWSYCDKXDAEOU-XUOZKRPMSA-N
MW527.22 g/mol
LogP6.48
Rot. Bonds4

About (4S)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[(2-bromo-5-nitrophenyl)methyl]-4-methyl-1,3-oxazolidin-2-one

(4S)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[(2-bromo-5-nitrophenyl)methyl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 87121643) has the molecular formula C19H13BrF6N2O4 and a molecular weight of 527.22 g/mol. Its IUPAC name is (4S)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[(2-bromo-5-nitrophenyl)methyl]-4-methyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[(2-bromo-5-nitrophenyl)methyl]-4-methyl-1,3-oxazolidin-2-one
PubChem CID87121643
Molecular FormulaC19H13BrF6N2O4
Molecular Weight527.22 g/mol
Exact Mass526.00
IUPAC Name(4S)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[(2-bromo-5-nitrophenyl)methyl]-4-methyl-1,3-oxazolidin-2-one
SMILESC[C@H]1C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)OC(=O)N1Cc1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C19H13BrF6N2O4/c1-9-16(10-4-12(18(21,22)23)7-13(5-10)19(24,25)26)32-17(29)27(9)8-11-6-14(28(30)31)2-3-15(11)20/h2-7,9,16H,8H2,1H3/t9-,16?/m0/s1
InChIKeyLEWSYCDKXDAEOU-XUOZKRPMSA-N
XLogP6.48
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.22
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[(2-bromo-5-nitrophenyl)methyl]-4-methyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[(2-bromo-5-nitrophenyl)methyl]-4-methyl-1,3-oxazolidin-2-one (CID 87121643) is (4S)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[(2-bromo-5-nitrophenyl)methyl]-4-methyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[(2-bromo-5-nitrophenyl)methyl]-4-methyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[(2-bromo-5-nitrophenyl)methyl]-4-methyl-1,3-oxazolidin-2-one is C[C@H]1C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)OC(=O)N1Cc1cc([N+](=O)[O-])ccc1Br.
What is the InChIKey of (4S)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[(2-bromo-5-nitrophenyl)methyl]-4-methyl-1,3-oxazolidin-2-one?
The InChIKey is LEWSYCDKXDAEOU-XUOZKRPMSA-N. The full InChI is InChI=1S/C19H13BrF6N2O4/c1-9-16(10-4-12(18(21,22)23)7-13(5-10)19(24,25)26)32-17(29)27(9)8-11-6-14(28(30)31)2-3-15(11)20/h2-7,9,16H,8H2,1H3/t9-,16?/m0/s1.
What are the key properties of (4S)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[(2-bromo-5-nitrophenyl)methyl]-4-methyl-1,3-oxazolidin-2-one?
(4S)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[(2-bromo-5-nitrophenyl)methyl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 527.22 g/mol, XLogP of 6.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[(2-bromo-5-nitrophenyl)methyl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 87121643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).