(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(5-oxooxolan-3-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one;hydrochloride

C28H25ClF7NO4 — CID 52949036

IUPAC(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(5-oxooxolan-3-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one;hydrochloride
SMILESC[C@@H](O[C@H]1CN2C(=O)C=C(C3COC(=O)C3)CC2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cl
InChIInChI=1S/C28H24F7NO4.ClH/c1-14(16-6-19(27(30,31)32)11-20(7-16)28(33,34)35)40-23-12-36-22(26(23)15-2-4-21(29)5-3-15)8-17(9-24(36)37)18-10-25(38)39-13-18;/h2-7,9,11,14,18,22-23,26H,8,10,12-13H2,1H3;1H/t14-,18?,22?,23+,26+;/m1./s1
InChIKeyRNPGFWHJULSGFF-BMQODWMRSA-N
MW607.95 g/mol
LogP6.62
Rot. Bonds5

About (1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(5-oxooxolan-3-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one;hydrochloride

(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(5-oxooxolan-3-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one;hydrochloride (PubChem CID 52949036) has the molecular formula C28H25ClF7NO4 and a molecular weight of 607.95 g/mol. Its IUPAC name is (1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(5-oxooxolan-3-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one;hydrochloride.

Molecular Properties

Compound Name(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(5-oxooxolan-3-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one;hydrochloride
PubChem CID52949036
Molecular FormulaC28H25ClF7NO4
Molecular Weight607.95 g/mol
Exact Mass607.14
IUPAC Name(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(5-oxooxolan-3-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one;hydrochloride
SMILESC[C@@H](O[C@H]1CN2C(=O)C=C(C3COC(=O)C3)CC2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cl
InChIInChI=1S/C28H24F7NO4.ClH/c1-14(16-6-19(27(30,31)32)11-20(7-16)28(33,34)35)40-23-12-36-22(26(23)15-2-4-21(29)5-3-15)8-17(9-24(36)37)18-10-25(38)39-13-18;/h2-7,9,11,14,18,22-23,26H,8,10,12-13H2,1H3;1H/t14-,18?,22?,23+,26+;/m1./s1
InChIKeyRNPGFWHJULSGFF-BMQODWMRSA-N
XLogP6.62
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.95
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(5-oxooxolan-3-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(5-oxooxolan-3-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one;hydrochloride?
The IUPAC name of (1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(5-oxooxolan-3-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one;hydrochloride (CID 52949036) is (1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(5-oxooxolan-3-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one;hydrochloride.
What is the SMILES notation for (1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(5-oxooxolan-3-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one;hydrochloride?
The canonical SMILES for (1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(5-oxooxolan-3-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one;hydrochloride is C[C@@H](O[C@H]1CN2C(=O)C=C(C3COC(=O)C3)CC2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cl.
What is the InChIKey of (1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(5-oxooxolan-3-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one;hydrochloride?
The InChIKey is RNPGFWHJULSGFF-BMQODWMRSA-N. The full InChI is InChI=1S/C28H24F7NO4.ClH/c1-14(16-6-19(27(30,31)32)11-20(7-16)28(33,34)35)40-23-12-36-22(26(23)15-2-4-21(29)5-3-15)8-17(9-24(36)37)18-10-25(38)39-13-18;/h2-7,9,11,14,18,22-23,26H,8,10,12-13H2,1H3;1H/t14-,18?,22?,23+,26+;/m1./s1.
What are the key properties of (1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(5-oxooxolan-3-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one;hydrochloride?
(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(5-oxooxolan-3-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one;hydrochloride has a molecular weight of 607.95 g/mol, XLogP of 6.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(5-oxooxolan-3-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one;hydrochloride is sourced from PubChem (CID 52949036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).