(5S)-5-[(1R)-6-[2-methyl-4-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-oxazolidine-2,4-dione

C21H18F3NO4 — CID 58005290

IUPAC(5S)-5-[(1R)-6-[2-methyl-4-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-oxazolidine-2,4-dione
SMILESCc1cc(C(F)(F)F)ccc1Oc1ccc2c(c1)CCC[C@H]2[C@@H]1OC(=O)NC1=O
InChIInChI=1S/C21H18F3NO4/c1-11-9-13(21(22,23)24)5-8-17(11)28-14-6-7-15-12(10-14)3-2-4-16(15)18-19(26)25-20(27)29-18/h5-10,16,18H,2-4H2,1H3,(H,25,26,27)/t16-,18+/m1/s1
InChIKeyQIFFWZWMTHYVSL-AEFFLSMTSA-N
MW405.37 g/mol
LogP4.86
Rot. Bonds3

About (5S)-5-[(1R)-6-[2-methyl-4-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-oxazolidine-2,4-dione

(5S)-5-[(1R)-6-[2-methyl-4-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-oxazolidine-2,4-dione (PubChem CID 58005290) has the molecular formula C21H18F3NO4 and a molecular weight of 405.37 g/mol. Its IUPAC name is (5S)-5-[(1R)-6-[2-methyl-4-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-oxazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-5-[(1R)-6-[2-methyl-4-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-oxazolidine-2,4-dione
PubChem CID58005290
Molecular FormulaC21H18F3NO4
Molecular Weight405.37 g/mol
Exact Mass405.12
IUPAC Name(5S)-5-[(1R)-6-[2-methyl-4-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-oxazolidine-2,4-dione
SMILESCc1cc(C(F)(F)F)ccc1Oc1ccc2c(c1)CCC[C@H]2[C@@H]1OC(=O)NC1=O
InChIInChI=1S/C21H18F3NO4/c1-11-9-13(21(22,23)24)5-8-17(11)28-14-6-7-15-12(10-14)3-2-4-16(15)18-19(26)25-20(27)29-18/h5-10,16,18H,2-4H2,1H3,(H,25,26,27)/t16-,18+/m1/s1
InChIKeyQIFFWZWMTHYVSL-AEFFLSMTSA-N
XLogP4.86
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.37
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(1R)-6-[2-methyl-4-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-oxazolidine-2,4-dione?
The IUPAC name of (5S)-5-[(1R)-6-[2-methyl-4-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-oxazolidine-2,4-dione (CID 58005290) is (5S)-5-[(1R)-6-[2-methyl-4-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-oxazolidine-2,4-dione.
What is the SMILES notation for (5S)-5-[(1R)-6-[2-methyl-4-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-oxazolidine-2,4-dione?
The canonical SMILES for (5S)-5-[(1R)-6-[2-methyl-4-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-oxazolidine-2,4-dione is Cc1cc(C(F)(F)F)ccc1Oc1ccc2c(c1)CCC[C@H]2[C@@H]1OC(=O)NC1=O.
What is the InChIKey of (5S)-5-[(1R)-6-[2-methyl-4-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-oxazolidine-2,4-dione?
The InChIKey is QIFFWZWMTHYVSL-AEFFLSMTSA-N. The full InChI is InChI=1S/C21H18F3NO4/c1-11-9-13(21(22,23)24)5-8-17(11)28-14-6-7-15-12(10-14)3-2-4-16(15)18-19(26)25-20(27)29-18/h5-10,16,18H,2-4H2,1H3,(H,25,26,27)/t16-,18+/m1/s1.
What are the key properties of (5S)-5-[(1R)-6-[2-methyl-4-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-oxazolidine-2,4-dione?
(5S)-5-[(1R)-6-[2-methyl-4-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-oxazolidine-2,4-dione has a molecular weight of 405.37 g/mol, XLogP of 4.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(1R)-6-[2-methyl-4-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-oxazolidine-2,4-dione is sourced from PubChem (CID 58005290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).