(6S)-6-(5-chloro-2-methoxyphenyl)-6-methyl-3-(trifluoromethyl)-4,5-dihydropyrrolo[2,3-d][1,2]oxazole

C14H12ClF3N2O2 — CID 172755710

IUPAC(6S)-6-(5-chloro-2-methoxyphenyl)-6-methyl-3-(trifluoromethyl)-4,5-dihydropyrrolo[2,3-d][1,2]oxazole
SMILESCOc1ccc(Cl)cc1[C@@]1(C)CNc2c(C(F)(F)F)noc21
InChIInChI=1S/C14H12ClF3N2O2/c1-13(8-5-7(15)3-4-9(8)21-2)6-19-10-11(14(16,17)18)20-22-12(10)13/h3-5,19H,6H2,1-2H3/t13-/m1/s1
InChIKeyKZKZOVNLQSAKKQ-CYBMUJFWSA-N
MW332.71 g/mol
LogP4.09
Rot. Bonds2

About (6S)-6-(5-chloro-2-methoxyphenyl)-6-methyl-3-(trifluoromethyl)-4,5-dihydropyrrolo[2,3-d][1,2]oxazole

(6S)-6-(5-chloro-2-methoxyphenyl)-6-methyl-3-(trifluoromethyl)-4,5-dihydropyrrolo[2,3-d][1,2]oxazole (PubChem CID 172755710) has the molecular formula C14H12ClF3N2O2 and a molecular weight of 332.71 g/mol. Its IUPAC name is (6S)-6-(5-chloro-2-methoxyphenyl)-6-methyl-3-(trifluoromethyl)-4,5-dihydropyrrolo[2,3-d][1,2]oxazole.

Molecular Properties

Compound Name(6S)-6-(5-chloro-2-methoxyphenyl)-6-methyl-3-(trifluoromethyl)-4,5-dihydropyrrolo[2,3-d][1,2]oxazole
PubChem CID172755710
Molecular FormulaC14H12ClF3N2O2
Molecular Weight332.71 g/mol
Exact Mass332.05
IUPAC Name(6S)-6-(5-chloro-2-methoxyphenyl)-6-methyl-3-(trifluoromethyl)-4,5-dihydropyrrolo[2,3-d][1,2]oxazole
SMILESCOc1ccc(Cl)cc1[C@@]1(C)CNc2c(C(F)(F)F)noc21
InChIInChI=1S/C14H12ClF3N2O2/c1-13(8-5-7(15)3-4-9(8)21-2)6-19-10-11(14(16,17)18)20-22-12(10)13/h3-5,19H,6H2,1-2H3/t13-/m1/s1
InChIKeyKZKZOVNLQSAKKQ-CYBMUJFWSA-N
XLogP4.09
TPSA47.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.71
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-(5-chloro-2-methoxyphenyl)-6-methyl-3-(trifluoromethyl)-4,5-dihydropyrrolo[2,3-d][1,2]oxazole?
The IUPAC name of (6S)-6-(5-chloro-2-methoxyphenyl)-6-methyl-3-(trifluoromethyl)-4,5-dihydropyrrolo[2,3-d][1,2]oxazole (CID 172755710) is (6S)-6-(5-chloro-2-methoxyphenyl)-6-methyl-3-(trifluoromethyl)-4,5-dihydropyrrolo[2,3-d][1,2]oxazole.
What is the SMILES notation for (6S)-6-(5-chloro-2-methoxyphenyl)-6-methyl-3-(trifluoromethyl)-4,5-dihydropyrrolo[2,3-d][1,2]oxazole?
The canonical SMILES for (6S)-6-(5-chloro-2-methoxyphenyl)-6-methyl-3-(trifluoromethyl)-4,5-dihydropyrrolo[2,3-d][1,2]oxazole is COc1ccc(Cl)cc1[C@@]1(C)CNc2c(C(F)(F)F)noc21.
What is the InChIKey of (6S)-6-(5-chloro-2-methoxyphenyl)-6-methyl-3-(trifluoromethyl)-4,5-dihydropyrrolo[2,3-d][1,2]oxazole?
The InChIKey is KZKZOVNLQSAKKQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H12ClF3N2O2/c1-13(8-5-7(15)3-4-9(8)21-2)6-19-10-11(14(16,17)18)20-22-12(10)13/h3-5,19H,6H2,1-2H3/t13-/m1/s1.
What are the key properties of (6S)-6-(5-chloro-2-methoxyphenyl)-6-methyl-3-(trifluoromethyl)-4,5-dihydropyrrolo[2,3-d][1,2]oxazole?
(6S)-6-(5-chloro-2-methoxyphenyl)-6-methyl-3-(trifluoromethyl)-4,5-dihydropyrrolo[2,3-d][1,2]oxazole has a molecular weight of 332.71 g/mol, XLogP of 4.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(5-chloro-2-methoxyphenyl)-6-methyl-3-(trifluoromethyl)-4,5-dihydropyrrolo[2,3-d][1,2]oxazole is sourced from PubChem (CID 172755710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).