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

C22H21F3N2O — CID 132658247

IUPAC3-(4-ethylphenyl)-2-[1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-1,3-oxazolidine
SMILESCCc1ccc(N2CCOC2c2ccn(-c3ccccc3C(F)(F)F)c2)cc1
InChIInChI=1S/C22H21F3N2O/c1-2-16-7-9-18(10-8-16)27-13-14-28-21(27)17-11-12-26(15-17)20-6-4-3-5-19(20)22(23,24)25/h3-12,15,21H,2,13-14H2,1H3
InChIKeySJBJGJGMQRIPIU-UHFFFAOYSA-N
MW386.42 g/mol
LogP5.59
Rot. Bonds4

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

3-(4-ethylphenyl)-2-[1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-1,3-oxazolidine (PubChem CID 132658247) has the molecular formula C22H21F3N2O and a molecular weight of 386.42 g/mol. Its IUPAC name is 3-(4-ethylphenyl)-2-[1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-1,3-oxazolidine.

Molecular Properties

Compound Name3-(4-ethylphenyl)-2-[1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-1,3-oxazolidine
PubChem CID132658247
Molecular FormulaC22H21F3N2O
Molecular Weight386.42 g/mol
Exact Mass386.16
IUPAC Name3-(4-ethylphenyl)-2-[1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-1,3-oxazolidine
SMILESCCc1ccc(N2CCOC2c2ccn(-c3ccccc3C(F)(F)F)c2)cc1
InChIInChI=1S/C22H21F3N2O/c1-2-16-7-9-18(10-8-16)27-13-14-28-21(27)17-11-12-26(15-17)20-6-4-3-5-19(20)22(23,24)25/h3-12,15,21H,2,13-14H2,1H3
InChIKeySJBJGJGMQRIPIU-UHFFFAOYSA-N
XLogP5.59
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.42
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

3-phenyl-2-[1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-1,3-oxazolidine
CID 132653976
(2S)-3-(4-methoxyphenyl)-2-[1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-1,3-oxazolidine
CID 99965538
3-(3-methoxyphenyl)-2-[1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-1,3-oxazolidine
CID 132658690
(2R)-2-[1-(4-ethylphenyl)pyrrol-3-yl]-3-(2-methoxyphenyl)-1,3-oxazolidine
CID 99965351
(2S)-2-[1-(2-ethoxyphenyl)pyrrol-3-yl]-3-(4-fluorophenyl)-1,3-oxazolidine
CID 99965664
(2R)-2-[1-(2-bromophenyl)pyrrol-3-yl]-3-(4-methylphenyl)-1,3-oxazolidine
CID 99965276
(2R)-2-[1-(2-chlorophenyl)pyrrol-3-yl]-3-(4-fluorophenyl)-1,3-oxazolidine
CID 99965625
(2R)-2-[1-(2-ethylphenyl)pyrrol-3-yl]-3-(3-methylphenyl)-1,3-oxazolidine
CID 99965208
(2S)-3-(4-methylphenyl)-2-[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]-1,3-oxazolidine
CID 99965271
2-[1-(2-ethylphenyl)pyrrol-3-yl]-3-(2-methoxyphenyl)-1,3-oxazolidine
CID 132652888
(2S)-3-(4-methoxyphenyl)-2-[1-(2-methylphenyl)pyrrol-3-yl]-1,3-oxazolidine
CID 99965476
(2R)-3-(4-fluorophenyl)-2-(1-phenylpyrrol-3-yl)-1,3-oxazolidine
CID 99965617

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylphenyl)-2-[1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-1,3-oxazolidine?
The IUPAC name of 3-(4-ethylphenyl)-2-[1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-1,3-oxazolidine (CID 132658247) is 3-(4-ethylphenyl)-2-[1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-1,3-oxazolidine.
What is the SMILES notation for 3-(4-ethylphenyl)-2-[1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-1,3-oxazolidine?
The canonical SMILES for 3-(4-ethylphenyl)-2-[1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-1,3-oxazolidine is CCc1ccc(N2CCOC2c2ccn(-c3ccccc3C(F)(F)F)c2)cc1.
What is the InChIKey of 3-(4-ethylphenyl)-2-[1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-1,3-oxazolidine?
The InChIKey is SJBJGJGMQRIPIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O/c1-2-16-7-9-18(10-8-16)27-13-14-28-21(27)17-11-12-26(15-17)20-6-4-3-5-19(20)22(23,24)25/h3-12,15,21H,2,13-14H2,1H3.
What are the key properties of 3-(4-ethylphenyl)-2-[1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-1,3-oxazolidine?
3-(4-ethylphenyl)-2-[1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-1,3-oxazolidine has a molecular weight of 386.42 g/mol, XLogP of 5.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylphenyl)-2-[1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-1,3-oxazolidine is sourced from PubChem (CID 132658247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).