2-[(2R)-4-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl 4-methylbenzenesulfonate

C29H25Cl2F6NO5S — CID 11456682

IUPAC2-[(2R)-4-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC[C@@]2(c3ccc(Cl)c(Cl)c3)CN(C(=O)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CCO2)cc1
InChIInChI=1S/C29H25Cl2F6NO5S/c1-18-2-5-23(6-3-18)44(40,41)43-10-8-27(20-4-7-24(30)25(31)16-20)17-38(9-11-42-27)26(39)14-19-12-21(28(32,33)34)15-22(13-19)29(35,36)37/h2-7,12-13,15-16H,8-11,14,17H2,1H3/t27-/m0/s1
InChIKeyXXIYGTRCEMDPLY-MHZLTWQESA-N
MW684.48 g/mol
LogP7.43
Rot. Bonds8

About 2-[(2R)-4-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl 4-methylbenzenesulfonate

2-[(2R)-4-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl 4-methylbenzenesulfonate (PubChem CID 11456682) has the molecular formula C29H25Cl2F6NO5S and a molecular weight of 684.48 g/mol. Its IUPAC name is 2-[(2R)-4-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[(2R)-4-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl 4-methylbenzenesulfonate
PubChem CID11456682
Molecular FormulaC29H25Cl2F6NO5S
Molecular Weight684.48 g/mol
Exact Mass683.07
IUPAC Name2-[(2R)-4-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC[C@@]2(c3ccc(Cl)c(Cl)c3)CN(C(=O)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CCO2)cc1
InChIInChI=1S/C29H25Cl2F6NO5S/c1-18-2-5-23(6-3-18)44(40,41)43-10-8-27(20-4-7-24(30)25(31)16-20)17-38(9-11-42-27)26(39)14-19-12-21(28(32,33)34)15-22(13-19)29(35,36)37/h2-7,12-13,15-16H,8-11,14,17H2,1H3/t27-/m0/s1
InChIKeyXXIYGTRCEMDPLY-MHZLTWQESA-N
XLogP7.43
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.48
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-4-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[(2R)-4-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl 4-methylbenzenesulfonate (CID 11456682) is 2-[(2R)-4-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[(2R)-4-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[(2R)-4-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC[C@@]2(c3ccc(Cl)c(Cl)c3)CN(C(=O)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CCO2)cc1.
What is the InChIKey of 2-[(2R)-4-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl 4-methylbenzenesulfonate?
The InChIKey is XXIYGTRCEMDPLY-MHZLTWQESA-N. The full InChI is InChI=1S/C29H25Cl2F6NO5S/c1-18-2-5-23(6-3-18)44(40,41)43-10-8-27(20-4-7-24(30)25(31)16-20)17-38(9-11-42-27)26(39)14-19-12-21(28(32,33)34)15-22(13-19)29(35,36)37/h2-7,12-13,15-16H,8-11,14,17H2,1H3/t27-/m0/s1.
What are the key properties of 2-[(2R)-4-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl 4-methylbenzenesulfonate?
2-[(2R)-4-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl 4-methylbenzenesulfonate has a molecular weight of 684.48 g/mol, XLogP of 7.43, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-4-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 11456682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).