(2S)-4-[(1R)-1-phenylethyl]-2-[phenyl-[2-(trifluoromethyl)phenyl]sulfanylmethyl]morpholine

C26H26F3NOS — CID 69313857

IUPAC(2S)-4-[(1R)-1-phenylethyl]-2-[phenyl-[2-(trifluoromethyl)phenyl]sulfanylmethyl]morpholine
SMILESC[C@H](c1ccccc1)N1CCO[C@H](C(Sc2ccccc2C(F)(F)F)c2ccccc2)C1
InChIInChI=1S/C26H26F3NOS/c1-19(20-10-4-2-5-11-20)30-16-17-31-23(18-30)25(21-12-6-3-7-13-21)32-24-15-9-8-14-22(24)26(27,28)29/h2-15,19,23,25H,16-18H2,1H3/t19-,23+,25?/m1/s1
InChIKeyYFUJBSFZGBMKNP-RPGGLDLESA-N
MW457.56 g/mol
LogP7.00
Rot. Bonds6

About (2S)-4-[(1R)-1-phenylethyl]-2-[phenyl-[2-(trifluoromethyl)phenyl]sulfanylmethyl]morpholine

(2S)-4-[(1R)-1-phenylethyl]-2-[phenyl-[2-(trifluoromethyl)phenyl]sulfanylmethyl]morpholine (PubChem CID 69313857) has the molecular formula C26H26F3NOS and a molecular weight of 457.56 g/mol. Its IUPAC name is (2S)-4-[(1R)-1-phenylethyl]-2-[phenyl-[2-(trifluoromethyl)phenyl]sulfanylmethyl]morpholine.

Molecular Properties

Compound Name(2S)-4-[(1R)-1-phenylethyl]-2-[phenyl-[2-(trifluoromethyl)phenyl]sulfanylmethyl]morpholine
PubChem CID69313857
Molecular FormulaC26H26F3NOS
Molecular Weight457.56 g/mol
Exact Mass457.17
IUPAC Name(2S)-4-[(1R)-1-phenylethyl]-2-[phenyl-[2-(trifluoromethyl)phenyl]sulfanylmethyl]morpholine
SMILESC[C@H](c1ccccc1)N1CCO[C@H](C(Sc2ccccc2C(F)(F)F)c2ccccc2)C1
InChIInChI=1S/C26H26F3NOS/c1-19(20-10-4-2-5-11-20)30-16-17-31-23(18-30)25(21-12-6-3-7-13-21)32-24-15-9-8-14-22(24)26(27,28)29/h2-15,19,23,25H,16-18H2,1H3/t19-,23+,25?/m1/s1
InChIKeyYFUJBSFZGBMKNP-RPGGLDLESA-N
XLogP7.00
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.56
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(1R)-1-phenylethyl]-2-[phenyl-[2-(trifluoromethyl)phenyl]sulfanylmethyl]morpholine?
The IUPAC name of (2S)-4-[(1R)-1-phenylethyl]-2-[phenyl-[2-(trifluoromethyl)phenyl]sulfanylmethyl]morpholine (CID 69313857) is (2S)-4-[(1R)-1-phenylethyl]-2-[phenyl-[2-(trifluoromethyl)phenyl]sulfanylmethyl]morpholine.
What is the SMILES notation for (2S)-4-[(1R)-1-phenylethyl]-2-[phenyl-[2-(trifluoromethyl)phenyl]sulfanylmethyl]morpholine?
The canonical SMILES for (2S)-4-[(1R)-1-phenylethyl]-2-[phenyl-[2-(trifluoromethyl)phenyl]sulfanylmethyl]morpholine is C[C@H](c1ccccc1)N1CCO[C@H](C(Sc2ccccc2C(F)(F)F)c2ccccc2)C1.
What is the InChIKey of (2S)-4-[(1R)-1-phenylethyl]-2-[phenyl-[2-(trifluoromethyl)phenyl]sulfanylmethyl]morpholine?
The InChIKey is YFUJBSFZGBMKNP-RPGGLDLESA-N. The full InChI is InChI=1S/C26H26F3NOS/c1-19(20-10-4-2-5-11-20)30-16-17-31-23(18-30)25(21-12-6-3-7-13-21)32-24-15-9-8-14-22(24)26(27,28)29/h2-15,19,23,25H,16-18H2,1H3/t19-,23+,25?/m1/s1.
What are the key properties of (2S)-4-[(1R)-1-phenylethyl]-2-[phenyl-[2-(trifluoromethyl)phenyl]sulfanylmethyl]morpholine?
(2S)-4-[(1R)-1-phenylethyl]-2-[phenyl-[2-(trifluoromethyl)phenyl]sulfanylmethyl]morpholine has a molecular weight of 457.56 g/mol, XLogP of 7.00, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(1R)-1-phenylethyl]-2-[phenyl-[2-(trifluoromethyl)phenyl]sulfanylmethyl]morpholine is sourced from PubChem (CID 69313857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).