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

C26H16BrF10NO2 — CID 143502085

IUPAC(4S)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(5-bromo-2-fluorophenyl)-5-(trifluoromethyl)phenyl]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(C(F)(F)F)ccc1-c1cc(Br)ccc1F
InChIInChI=1S/C26H16BrF10NO2/c1-12-22(13-6-16(25(32,33)34)9-17(7-13)26(35,36)37)40-23(39)38(12)11-14-8-15(24(29,30)31)2-4-19(14)20-10-18(27)3-5-21(20)28/h2-10,12,22H,11H2,1H3/t12-,22?/m0/s1
InChIKeyFMDPDCBDAXFAIQ-BJDAYTSDSA-N
MW644.30 g/mol
LogP9.39
Rot. Bonds4

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

(4S)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(5-bromo-2-fluorophenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 143502085) has the molecular formula C26H16BrF10NO2 and a molecular weight of 644.30 g/mol. Its IUPAC name is (4S)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(5-bromo-2-fluorophenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(5-bromo-2-fluorophenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
PubChem CID143502085
Molecular FormulaC26H16BrF10NO2
Molecular Weight644.30 g/mol
Exact Mass643.02
IUPAC Name(4S)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(5-bromo-2-fluorophenyl)-5-(trifluoromethyl)phenyl]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(C(F)(F)F)ccc1-c1cc(Br)ccc1F
InChIInChI=1S/C26H16BrF10NO2/c1-12-22(13-6-16(25(32,33)34)9-17(7-13)26(35,36)37)40-23(39)38(12)11-14-8-15(24(29,30)31)2-4-19(14)20-10-18(27)3-5-21(20)28/h2-10,12,22H,11H2,1H3/t12-,22?/m0/s1
InChIKeyFMDPDCBDAXFAIQ-BJDAYTSDSA-N
XLogP9.39
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.30
LogP ≤ 59.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (4S)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(5-bromo-2-fluorophenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(5-bromo-2-fluorophenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(5-bromo-2-fluorophenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one (CID 143502085) is (4S)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(5-bromo-2-fluorophenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(5-bromo-2-fluorophenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(5-bromo-2-fluorophenyl)-5-(trifluoromethyl)phenyl]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(C(F)(F)F)ccc1-c1cc(Br)ccc1F.
What is the InChIKey of (4S)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(5-bromo-2-fluorophenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The InChIKey is FMDPDCBDAXFAIQ-BJDAYTSDSA-N. The full InChI is InChI=1S/C26H16BrF10NO2/c1-12-22(13-6-16(25(32,33)34)9-17(7-13)26(35,36)37)40-23(39)38(12)11-14-8-15(24(29,30)31)2-4-19(14)20-10-18(27)3-5-21(20)28/h2-10,12,22H,11H2,1H3/t12-,22?/m0/s1.
What are the key properties of (4S)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(5-bromo-2-fluorophenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one?
(4S)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(5-bromo-2-fluorophenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 644.30 g/mol, XLogP of 9.39, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(5-bromo-2-fluorophenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 143502085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).