6-hydroxy-1-[4-[4-[2-oxo-2-(1,3-thiazol-4-yl)ethyl]phenyl]-3H-pyrrol-2-yl]-3-[3-(trifluoromethyl)phenyl]hexan-2-one

C28H25F3N2O3S — CID 148844388

IUPAC6-hydroxy-1-[4-[4-[2-oxo-2-(1,3-thiazol-4-yl)ethyl]phenyl]-3H-pyrrol-2-yl]-3-[3-(trifluoromethyl)phenyl]hexan-2-one
SMILESO=C(Cc1ccc(C2=CN=C(CC(=O)C(CCCO)c3cccc(C(F)(F)F)c3)C2)cc1)c1cscn1
InChIInChI=1S/C28H25F3N2O3S/c29-28(30,31)22-4-1-3-20(12-22)24(5-2-10-34)26(35)14-23-13-21(15-32-23)19-8-6-18(7-9-19)11-27(36)25-16-37-17-33-25/h1,3-4,6-9,12,15-17,24,34H,2,5,10-11,13-14H2
InChIKeyOWEDBYJPSPIPJC-UHFFFAOYSA-N
MW526.58 g/mol
LogP6.29
Rot. Bonds11

About 6-hydroxy-1-[4-[4-[2-oxo-2-(1,3-thiazol-4-yl)ethyl]phenyl]-3H-pyrrol-2-yl]-3-[3-(trifluoromethyl)phenyl]hexan-2-one

6-hydroxy-1-[4-[4-[2-oxo-2-(1,3-thiazol-4-yl)ethyl]phenyl]-3H-pyrrol-2-yl]-3-[3-(trifluoromethyl)phenyl]hexan-2-one (PubChem CID 148844388) has the molecular formula C28H25F3N2O3S and a molecular weight of 526.58 g/mol. Its IUPAC name is 6-hydroxy-1-[4-[4-[2-oxo-2-(1,3-thiazol-4-yl)ethyl]phenyl]-3H-pyrrol-2-yl]-3-[3-(trifluoromethyl)phenyl]hexan-2-one.

Molecular Properties

Compound Name6-hydroxy-1-[4-[4-[2-oxo-2-(1,3-thiazol-4-yl)ethyl]phenyl]-3H-pyrrol-2-yl]-3-[3-(trifluoromethyl)phenyl]hexan-2-one
PubChem CID148844388
Molecular FormulaC28H25F3N2O3S
Molecular Weight526.58 g/mol
Exact Mass526.15
IUPAC Name6-hydroxy-1-[4-[4-[2-oxo-2-(1,3-thiazol-4-yl)ethyl]phenyl]-3H-pyrrol-2-yl]-3-[3-(trifluoromethyl)phenyl]hexan-2-one
SMILESO=C(Cc1ccc(C2=CN=C(CC(=O)C(CCCO)c3cccc(C(F)(F)F)c3)C2)cc1)c1cscn1
InChIInChI=1S/C28H25F3N2O3S/c29-28(30,31)22-4-1-3-20(12-22)24(5-2-10-34)26(35)14-23-13-21(15-32-23)19-8-6-18(7-9-19)11-27(36)25-16-37-17-33-25/h1,3-4,6-9,12,15-17,24,34H,2,5,10-11,13-14H2
InChIKeyOWEDBYJPSPIPJC-UHFFFAOYSA-N
XLogP6.29
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.58
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-1-[4-[4-[2-oxo-2-(1,3-thiazol-4-yl)ethyl]phenyl]-3H-pyrrol-2-yl]-3-[3-(trifluoromethyl)phenyl]hexan-2-one?
The IUPAC name of 6-hydroxy-1-[4-[4-[2-oxo-2-(1,3-thiazol-4-yl)ethyl]phenyl]-3H-pyrrol-2-yl]-3-[3-(trifluoromethyl)phenyl]hexan-2-one (CID 148844388) is 6-hydroxy-1-[4-[4-[2-oxo-2-(1,3-thiazol-4-yl)ethyl]phenyl]-3H-pyrrol-2-yl]-3-[3-(trifluoromethyl)phenyl]hexan-2-one.
What is the SMILES notation for 6-hydroxy-1-[4-[4-[2-oxo-2-(1,3-thiazol-4-yl)ethyl]phenyl]-3H-pyrrol-2-yl]-3-[3-(trifluoromethyl)phenyl]hexan-2-one?
The canonical SMILES for 6-hydroxy-1-[4-[4-[2-oxo-2-(1,3-thiazol-4-yl)ethyl]phenyl]-3H-pyrrol-2-yl]-3-[3-(trifluoromethyl)phenyl]hexan-2-one is O=C(Cc1ccc(C2=CN=C(CC(=O)C(CCCO)c3cccc(C(F)(F)F)c3)C2)cc1)c1cscn1.
What is the InChIKey of 6-hydroxy-1-[4-[4-[2-oxo-2-(1,3-thiazol-4-yl)ethyl]phenyl]-3H-pyrrol-2-yl]-3-[3-(trifluoromethyl)phenyl]hexan-2-one?
The InChIKey is OWEDBYJPSPIPJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N2O3S/c29-28(30,31)22-4-1-3-20(12-22)24(5-2-10-34)26(35)14-23-13-21(15-32-23)19-8-6-18(7-9-19)11-27(36)25-16-37-17-33-25/h1,3-4,6-9,12,15-17,24,34H,2,5,10-11,13-14H2.
What are the key properties of 6-hydroxy-1-[4-[4-[2-oxo-2-(1,3-thiazol-4-yl)ethyl]phenyl]-3H-pyrrol-2-yl]-3-[3-(trifluoromethyl)phenyl]hexan-2-one?
6-hydroxy-1-[4-[4-[2-oxo-2-(1,3-thiazol-4-yl)ethyl]phenyl]-3H-pyrrol-2-yl]-3-[3-(trifluoromethyl)phenyl]hexan-2-one has a molecular weight of 526.58 g/mol, XLogP of 6.29, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-1-[4-[4-[2-oxo-2-(1,3-thiazol-4-yl)ethyl]phenyl]-3H-pyrrol-2-yl]-3-[3-(trifluoromethyl)phenyl]hexan-2-one is sourced from PubChem (CID 148844388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).