1-[4-hydroxy-3-(trifluoromethyl)phenyl]-3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]pyrrole-2,5-dione

C33H28F3N3O7S2 — CID 167027535

IUPAC1-[4-hydroxy-3-(trifluoromethyl)phenyl]-3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]pyrrole-2,5-dione
SMILESO=C(c1ccc(SC2=C(Sc3ccc(C(=O)N4CCOCC4)cc3)C(=O)N(c3ccc(O)c(C(F)(F)F)c3)C2=O)cc1)N1CCOCC1
InChIInChI=1S/C33H28F3N3O7S2/c34-33(35,36)25-19-22(5-10-26(25)40)39-31(43)27(47-23-6-1-20(2-7-23)29(41)37-11-15-45-16-12-37)28(32(39)44)48-24-8-3-21(4-9-24)30(42)38-13-17-46-18-14-38/h1-10,19,40H,11-18H2
InChIKeyGXFGUEXNVCTOLN-UHFFFAOYSA-N
MW699.73 g/mol
LogP5.03
Rot. Bonds7

About 1-[4-hydroxy-3-(trifluoromethyl)phenyl]-3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]pyrrole-2,5-dione

1-[4-hydroxy-3-(trifluoromethyl)phenyl]-3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]pyrrole-2,5-dione (PubChem CID 167027535) has the molecular formula C33H28F3N3O7S2 and a molecular weight of 699.73 g/mol. Its IUPAC name is 1-[4-hydroxy-3-(trifluoromethyl)phenyl]-3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[4-hydroxy-3-(trifluoromethyl)phenyl]-3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]pyrrole-2,5-dione
PubChem CID167027535
Molecular FormulaC33H28F3N3O7S2
Molecular Weight699.73 g/mol
Exact Mass699.13
IUPAC Name1-[4-hydroxy-3-(trifluoromethyl)phenyl]-3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]pyrrole-2,5-dione
SMILESO=C(c1ccc(SC2=C(Sc3ccc(C(=O)N4CCOCC4)cc3)C(=O)N(c3ccc(O)c(C(F)(F)F)c3)C2=O)cc1)N1CCOCC1
InChIInChI=1S/C33H28F3N3O7S2/c34-33(35,36)25-19-22(5-10-26(25)40)39-31(43)27(47-23-6-1-20(2-7-23)29(41)37-11-15-45-16-12-37)28(32(39)44)48-24-8-3-21(4-9-24)30(42)38-13-17-46-18-14-38/h1-10,19,40H,11-18H2
InChIKeyGXFGUEXNVCTOLN-UHFFFAOYSA-N
XLogP5.03
TPSA116.69 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.73
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-hydroxy-3-(trifluoromethyl)phenyl]-3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]pyrrole-2,5-dione?
The IUPAC name of 1-[4-hydroxy-3-(trifluoromethyl)phenyl]-3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]pyrrole-2,5-dione (CID 167027535) is 1-[4-hydroxy-3-(trifluoromethyl)phenyl]-3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[4-hydroxy-3-(trifluoromethyl)phenyl]-3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[4-hydroxy-3-(trifluoromethyl)phenyl]-3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]pyrrole-2,5-dione is O=C(c1ccc(SC2=C(Sc3ccc(C(=O)N4CCOCC4)cc3)C(=O)N(c3ccc(O)c(C(F)(F)F)c3)C2=O)cc1)N1CCOCC1.
What is the InChIKey of 1-[4-hydroxy-3-(trifluoromethyl)phenyl]-3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]pyrrole-2,5-dione?
The InChIKey is GXFGUEXNVCTOLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F3N3O7S2/c34-33(35,36)25-19-22(5-10-26(25)40)39-31(43)27(47-23-6-1-20(2-7-23)29(41)37-11-15-45-16-12-37)28(32(39)44)48-24-8-3-21(4-9-24)30(42)38-13-17-46-18-14-38/h1-10,19,40H,11-18H2.
What are the key properties of 1-[4-hydroxy-3-(trifluoromethyl)phenyl]-3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]pyrrole-2,5-dione?
1-[4-hydroxy-3-(trifluoromethyl)phenyl]-3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]pyrrole-2,5-dione has a molecular weight of 699.73 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-hydroxy-3-(trifluoromethyl)phenyl]-3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]pyrrole-2,5-dione is sourced from PubChem (CID 167027535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).