2-hydroxyethyl 5-[3-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[3-[3-(trifluoromethyl)phenyl]propyl]cyclopentyl]propyl]thiophene-2-carboxylate

C25H30ClF3O4S — CID 44517217

IUPAC2-hydroxyethyl 5-[3-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[3-[3-(trifluoromethyl)phenyl]propyl]cyclopentyl]propyl]thiophene-2-carboxylate
SMILESO=C(OCCO)c1ccc(CCC[C@@H]2[C@@H](CCCc3cccc(C(F)(F)F)c3)[C@H](O)C[C@H]2Cl)s1
InChIInChI=1S/C25H30ClF3O4S/c26-21-15-22(31)20(9-2-5-16-4-1-6-17(14-16)25(27,28)29)19(21)8-3-7-18-10-11-23(34-18)24(32)33-13-12-30/h1,4,6,10-11,14,19-22,30-31H,2-3,5,7-9,12-13,15H2/t19-,20-,21-,22-/m1/s1
InChIKeyVZJXMPNECCJURJ-GXRSIYKFSA-N
MW519.03 g/mol
LogP5.87
Rot. Bonds11

About 2-hydroxyethyl 5-[3-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[3-[3-(trifluoromethyl)phenyl]propyl]cyclopentyl]propyl]thiophene-2-carboxylate

2-hydroxyethyl 5-[3-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[3-[3-(trifluoromethyl)phenyl]propyl]cyclopentyl]propyl]thiophene-2-carboxylate (PubChem CID 44517217) has the molecular formula C25H30ClF3O4S and a molecular weight of 519.03 g/mol. Its IUPAC name is 2-hydroxyethyl 5-[3-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[3-[3-(trifluoromethyl)phenyl]propyl]cyclopentyl]propyl]thiophene-2-carboxylate.

Molecular Properties

Compound Name2-hydroxyethyl 5-[3-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[3-[3-(trifluoromethyl)phenyl]propyl]cyclopentyl]propyl]thiophene-2-carboxylate
PubChem CID44517217
Molecular FormulaC25H30ClF3O4S
Molecular Weight519.03 g/mol
Exact Mass518.15
IUPAC Name2-hydroxyethyl 5-[3-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[3-[3-(trifluoromethyl)phenyl]propyl]cyclopentyl]propyl]thiophene-2-carboxylate
SMILESO=C(OCCO)c1ccc(CCC[C@@H]2[C@@H](CCCc3cccc(C(F)(F)F)c3)[C@H](O)C[C@H]2Cl)s1
InChIInChI=1S/C25H30ClF3O4S/c26-21-15-22(31)20(9-2-5-16-4-1-6-17(14-16)25(27,28)29)19(21)8-3-7-18-10-11-23(34-18)24(32)33-13-12-30/h1,4,6,10-11,14,19-22,30-31H,2-3,5,7-9,12-13,15H2/t19-,20-,21-,22-/m1/s1
InChIKeyVZJXMPNECCJURJ-GXRSIYKFSA-N
XLogP5.87
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.03
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 5-[3-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[3-[3-(trifluoromethyl)phenyl]propyl]cyclopentyl]propyl]thiophene-2-carboxylate?
The IUPAC name of 2-hydroxyethyl 5-[3-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[3-[3-(trifluoromethyl)phenyl]propyl]cyclopentyl]propyl]thiophene-2-carboxylate (CID 44517217) is 2-hydroxyethyl 5-[3-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[3-[3-(trifluoromethyl)phenyl]propyl]cyclopentyl]propyl]thiophene-2-carboxylate.
What is the SMILES notation for 2-hydroxyethyl 5-[3-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[3-[3-(trifluoromethyl)phenyl]propyl]cyclopentyl]propyl]thiophene-2-carboxylate?
The canonical SMILES for 2-hydroxyethyl 5-[3-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[3-[3-(trifluoromethyl)phenyl]propyl]cyclopentyl]propyl]thiophene-2-carboxylate is O=C(OCCO)c1ccc(CCC[C@@H]2[C@@H](CCCc3cccc(C(F)(F)F)c3)[C@H](O)C[C@H]2Cl)s1.
What is the InChIKey of 2-hydroxyethyl 5-[3-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[3-[3-(trifluoromethyl)phenyl]propyl]cyclopentyl]propyl]thiophene-2-carboxylate?
The InChIKey is VZJXMPNECCJURJ-GXRSIYKFSA-N. The full InChI is InChI=1S/C25H30ClF3O4S/c26-21-15-22(31)20(9-2-5-16-4-1-6-17(14-16)25(27,28)29)19(21)8-3-7-18-10-11-23(34-18)24(32)33-13-12-30/h1,4,6,10-11,14,19-22,30-31H,2-3,5,7-9,12-13,15H2/t19-,20-,21-,22-/m1/s1.
What are the key properties of 2-hydroxyethyl 5-[3-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[3-[3-(trifluoromethyl)phenyl]propyl]cyclopentyl]propyl]thiophene-2-carboxylate?
2-hydroxyethyl 5-[3-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[3-[3-(trifluoromethyl)phenyl]propyl]cyclopentyl]propyl]thiophene-2-carboxylate has a molecular weight of 519.03 g/mol, XLogP of 5.87, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 5-[3-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[3-[3-(trifluoromethyl)phenyl]propyl]cyclopentyl]propyl]thiophene-2-carboxylate is sourced from PubChem (CID 44517217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).