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

C21H19F3N2O — CID 99965271

IUPAC(2S)-3-(4-methylphenyl)-2-[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]-1,3-oxazolidine
SMILESCc1ccc(N2CCO[C@H]2c2ccn(-c3ccc(C(F)(F)F)cc3)c2)cc1
InChIInChI=1S/C21H19F3N2O/c1-15-2-6-19(7-3-15)26-12-13-27-20(26)16-10-11-25(14-16)18-8-4-17(5-9-18)21(22,23)24/h2-11,14,20H,12-13H2,1H3/t20-/m0/s1
InChIKeyDQXGRWRRSKTJPK-FQEVSTJZSA-N
MW372.39 g/mol
LogP5.34
Rot. Bonds3

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

(2S)-3-(4-methylphenyl)-2-[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]-1,3-oxazolidine (PubChem CID 99965271) has the molecular formula C21H19F3N2O and a molecular weight of 372.39 g/mol. Its IUPAC name is (2S)-3-(4-methylphenyl)-2-[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]-1,3-oxazolidine.

Molecular Properties

Compound Name(2S)-3-(4-methylphenyl)-2-[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]-1,3-oxazolidine
PubChem CID99965271
Molecular FormulaC21H19F3N2O
Molecular Weight372.39 g/mol
Exact Mass372.14
IUPAC Name(2S)-3-(4-methylphenyl)-2-[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]-1,3-oxazolidine
SMILESCc1ccc(N2CCO[C@H]2c2ccn(-c3ccc(C(F)(F)F)cc3)c2)cc1
InChIInChI=1S/C21H19F3N2O/c1-15-2-6-19(7-3-15)26-12-13-27-20(26)16-10-11-25(14-16)18-8-4-17(5-9-18)21(22,23)24/h2-11,14,20H,12-13H2,1H3/t20-/m0/s1
InChIKeyDQXGRWRRSKTJPK-FQEVSTJZSA-N
XLogP5.34
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.39
LogP ≤ 55.34
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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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-methylphenyl)-2-[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]-1,3-oxazolidine?
The IUPAC name of (2S)-3-(4-methylphenyl)-2-[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]-1,3-oxazolidine (CID 99965271) is (2S)-3-(4-methylphenyl)-2-[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]-1,3-oxazolidine.
What is the SMILES notation for (2S)-3-(4-methylphenyl)-2-[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]-1,3-oxazolidine?
The canonical SMILES for (2S)-3-(4-methylphenyl)-2-[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]-1,3-oxazolidine is Cc1ccc(N2CCO[C@H]2c2ccn(-c3ccc(C(F)(F)F)cc3)c2)cc1.
What is the InChIKey of (2S)-3-(4-methylphenyl)-2-[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]-1,3-oxazolidine?
The InChIKey is DQXGRWRRSKTJPK-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H19F3N2O/c1-15-2-6-19(7-3-15)26-12-13-27-20(26)16-10-11-25(14-16)18-8-4-17(5-9-18)21(22,23)24/h2-11,14,20H,12-13H2,1H3/t20-/m0/s1.
What are the key properties of (2S)-3-(4-methylphenyl)-2-[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]-1,3-oxazolidine?
(2S)-3-(4-methylphenyl)-2-[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]-1,3-oxazolidine has a molecular weight of 372.39 g/mol, XLogP of 5.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-methylphenyl)-2-[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]-1,3-oxazolidine is sourced from PubChem (CID 99965271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).