(3S)-3-[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]thiomorpholine

C25H27F6NO2S — CID 87747776

IUPAC(3S)-3-[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]thiomorpholine
SMILESC[C@@H](O[C@H]1OCC[C@@H]([C@H]2CSCCN2)C1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H27F6NO2S/c1-15(17-11-18(24(26,27)28)13-19(12-17)25(29,30)31)34-23-22(16-5-3-2-4-6-16)20(7-9-33-23)21-14-35-10-8-32-21/h2-6,11-13,15,20-23,32H,7-10,14H2,1H3/t15-,20+,21-,22?,23-/m1/s1
InChIKeyDZWZYGVJNIXICJ-MRWJHVEQSA-N
MW519.55 g/mol
LogP6.65
Rot. Bonds5

About (3S)-3-[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]thiomorpholine

(3S)-3-[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]thiomorpholine (PubChem CID 87747776) has the molecular formula C25H27F6NO2S and a molecular weight of 519.55 g/mol. Its IUPAC name is (3S)-3-[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]thiomorpholine.

Molecular Properties

Compound Name(3S)-3-[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]thiomorpholine
PubChem CID87747776
Molecular FormulaC25H27F6NO2S
Molecular Weight519.55 g/mol
Exact Mass519.17
IUPAC Name(3S)-3-[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]thiomorpholine
SMILESC[C@@H](O[C@H]1OCC[C@@H]([C@H]2CSCCN2)C1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H27F6NO2S/c1-15(17-11-18(24(26,27)28)13-19(12-17)25(29,30)31)34-23-22(16-5-3-2-4-6-16)20(7-9-33-23)21-14-35-10-8-32-21/h2-6,11-13,15,20-23,32H,7-10,14H2,1H3/t15-,20+,21-,22?,23-/m1/s1
InChIKeyDZWZYGVJNIXICJ-MRWJHVEQSA-N
XLogP6.65
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.55
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]thiomorpholine?
The IUPAC name of (3S)-3-[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]thiomorpholine (CID 87747776) is (3S)-3-[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]thiomorpholine.
What is the SMILES notation for (3S)-3-[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]thiomorpholine?
The canonical SMILES for (3S)-3-[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]thiomorpholine is C[C@@H](O[C@H]1OCC[C@@H]([C@H]2CSCCN2)C1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (3S)-3-[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]thiomorpholine?
The InChIKey is DZWZYGVJNIXICJ-MRWJHVEQSA-N. The full InChI is InChI=1S/C25H27F6NO2S/c1-15(17-11-18(24(26,27)28)13-19(12-17)25(29,30)31)34-23-22(16-5-3-2-4-6-16)20(7-9-33-23)21-14-35-10-8-32-21/h2-6,11-13,15,20-23,32H,7-10,14H2,1H3/t15-,20+,21-,22?,23-/m1/s1.
What are the key properties of (3S)-3-[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]thiomorpholine?
(3S)-3-[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]thiomorpholine has a molecular weight of 519.55 g/mol, XLogP of 6.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]thiomorpholine is sourced from PubChem (CID 87747776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).