(2S)-3-(4-methoxyphenyl)-2-[1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-1,3-oxazolidine

C21H19F3N2O2 — CID 99965538

IUPAC(2S)-3-(4-methoxyphenyl)-2-[1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-1,3-oxazolidine
SMILESCOc1ccc(N2CCO[C@H]2c2ccn(-c3ccccc3C(F)(F)F)c2)cc1
InChIInChI=1S/C21H19F3N2O2/c1-27-17-8-6-16(7-9-17)26-12-13-28-20(26)15-10-11-25(14-15)19-5-3-2-4-18(19)21(22,23)24/h2-11,14,20H,12-13H2,1H3/t20-/m0/s1
InChIKeyFBRIPAZDKJJZOF-FQEVSTJZSA-N
MW388.39 g/mol
LogP5.04
Rot. Bonds4

About (2S)-3-(4-methoxyphenyl)-2-[1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-1,3-oxazolidine

(2S)-3-(4-methoxyphenyl)-2-[1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-1,3-oxazolidine (PubChem CID 99965538) has the molecular formula C21H19F3N2O2 and a molecular weight of 388.39 g/mol. Its IUPAC name is (2S)-3-(4-methoxyphenyl)-2-[1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-1,3-oxazolidine.

Molecular Properties

Compound Name(2S)-3-(4-methoxyphenyl)-2-[1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-1,3-oxazolidine
PubChem CID99965538
Molecular FormulaC21H19F3N2O2
Molecular Weight388.39 g/mol
Exact Mass388.14
IUPAC Name(2S)-3-(4-methoxyphenyl)-2-[1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-1,3-oxazolidine
SMILESCOc1ccc(N2CCO[C@H]2c2ccn(-c3ccccc3C(F)(F)F)c2)cc1
InChIInChI=1S/C21H19F3N2O2/c1-27-17-8-6-16(7-9-17)26-12-13-28-20(26)15-10-11-25(14-15)19-5-3-2-4-18(19)21(22,23)24/h2-11,14,20H,12-13H2,1H3/t20-/m0/s1
InChIKeyFBRIPAZDKJJZOF-FQEVSTJZSA-N
XLogP5.04
TPSA26.63 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.39
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-(3-methoxyphenyl)-2-[1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-1,3-oxazolidine
CID 132658690
3-phenyl-2-[1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-1,3-oxazolidine
CID 132653976
3-(4-ethylphenyl)-2-[1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-1,3-oxazolidine
CID 132658247
(2S)-3-(4-methoxyphenyl)-2-[1-(2-methylphenyl)pyrrol-3-yl]-1,3-oxazolidine
CID 99965476
3-(4-fluorophenyl)-2-[1-(2-methoxyphenyl)pyrrol-3-yl]-1,3-oxazolidine
CID 132651851
(2S)-3-(4-fluorophenyl)-2-[1-(4-methoxyphenyl)pyrrol-3-yl]-1,3-oxazolidine
CID 99965648
2-[1-(4-bromophenyl)pyrrol-3-yl]-3-(4-methoxyphenyl)-1,3-oxazolidine
CID 132661060
(2R)-2-[1-(4-chlorophenyl)pyrrol-3-yl]-3-(4-methoxyphenyl)-1,3-oxazolidine
CID 99965492
(2R)-3-(3-methoxyphenyl)-2-[1-(4-methoxyphenyl)pyrrol-3-yl]-1,3-oxazolidine
CID 99965435
(2S)-3-(2-methoxyphenyl)-2-[1-(2-methoxyphenyl)pyrrol-3-yl]-1,3-oxazolidine
CID 99965339
(2R)-3-(3-methoxyphenyl)-2-[1-(3-methoxyphenyl)pyrrol-3-yl]-1,3-oxazolidine
CID 99965416
(2S)-3-(3-methoxyphenyl)-2-[1-(3-methoxyphenyl)pyrrol-3-yl]-1,3-oxazolidine
CID 99965415

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-methoxyphenyl)-2-[1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-1,3-oxazolidine?
The IUPAC name of (2S)-3-(4-methoxyphenyl)-2-[1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-1,3-oxazolidine (CID 99965538) is (2S)-3-(4-methoxyphenyl)-2-[1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-1,3-oxazolidine.
What is the SMILES notation for (2S)-3-(4-methoxyphenyl)-2-[1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-1,3-oxazolidine?
The canonical SMILES for (2S)-3-(4-methoxyphenyl)-2-[1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-1,3-oxazolidine is COc1ccc(N2CCO[C@H]2c2ccn(-c3ccccc3C(F)(F)F)c2)cc1.
What is the InChIKey of (2S)-3-(4-methoxyphenyl)-2-[1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-1,3-oxazolidine?
The InChIKey is FBRIPAZDKJJZOF-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H19F3N2O2/c1-27-17-8-6-16(7-9-17)26-12-13-28-20(26)15-10-11-25(14-15)19-5-3-2-4-18(19)21(22,23)24/h2-11,14,20H,12-13H2,1H3/t20-/m0/s1.
What are the key properties of (2S)-3-(4-methoxyphenyl)-2-[1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-1,3-oxazolidine?
(2S)-3-(4-methoxyphenyl)-2-[1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-1,3-oxazolidine has a molecular weight of 388.39 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-methoxyphenyl)-2-[1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-1,3-oxazolidine is sourced from PubChem (CID 99965538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).