(1S,2R,8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-7-carboxylic acid

C25H20F7NO4 — CID 87672767

IUPAC(1S,2R,8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-7-carboxylic acid
SMILESC[C@@H](O[C@H]1CN2C(=O)C=C(C(=O)O)C[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H20F7NO4/c1-12(14-6-16(24(27,28)29)10-17(7-14)25(30,31)32)37-20-11-33-19(8-15(23(35)36)9-21(33)34)22(20)13-2-4-18(26)5-3-13/h2-7,9-10,12,19-20,22H,8,11H2,1H3,(H,35,36)/t12-,19+,20+,22+/m1/s1
InChIKeyNBVBKGUYPDUXLS-ZHQJHQMWSA-N
MW531.42 g/mol
LogP5.72
Rot. Bonds5

About (1S,2R,8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-7-carboxylic acid

(1S,2R,8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-7-carboxylic acid (PubChem CID 87672767) has the molecular formula C25H20F7NO4 and a molecular weight of 531.42 g/mol. Its IUPAC name is (1S,2R,8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-7-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-7-carboxylic acid
PubChem CID87672767
Molecular FormulaC25H20F7NO4
Molecular Weight531.42 g/mol
Exact Mass531.13
IUPAC Name(1S,2R,8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-7-carboxylic acid
SMILESC[C@@H](O[C@H]1CN2C(=O)C=C(C(=O)O)C[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H20F7NO4/c1-12(14-6-16(24(27,28)29)10-17(7-14)25(30,31)32)37-20-11-33-19(8-15(23(35)36)9-21(33)34)22(20)13-2-4-18(26)5-3-13/h2-7,9-10,12,19-20,22H,8,11H2,1H3,(H,35,36)/t12-,19+,20+,22+/m1/s1
InChIKeyNBVBKGUYPDUXLS-ZHQJHQMWSA-N
XLogP5.72
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.42
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,2R,8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-7-carboxylic acid with MolForge

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Related Compounds

(2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(oxan-4-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one
CID 143583450
[(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-7-yl] sulfite
CID 89320012
(1S,2R,8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-pyridin-3-yl-2,3,8,8a-tetrahydro-1H-indolizin-5-one
CID 87674140
(1S,2R,8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(6-fluoro-3-pyridinyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one
CID 87674139
(2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(6-fluoro-3-pyridinyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one
CID 143583389
tert-butyl 4-[(2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 89135393
(1S,2R,8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(1-oxidopyridin-1-ium-3-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one
CID 87674565
(1S,2R,8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-[4-(1H-pyrazol-5-yl)phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
CID 87676019
(6R,7S,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-hydroxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 24752434
methyl (2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-7-carboxylate
CID 24888937
(6R,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-hydroxy-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one
CID 89207964
(1S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(1-hydroxypyridin-1-ium-4-yl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 158379865

Frequently Asked Questions

What is the IUPAC name of (1S,2R,8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-7-carboxylic acid?
The IUPAC name of (1S,2R,8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-7-carboxylic acid (CID 87672767) is (1S,2R,8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-7-carboxylic acid.
What is the SMILES notation for (1S,2R,8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-7-carboxylic acid?
The canonical SMILES for (1S,2R,8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-7-carboxylic acid is C[C@@H](O[C@H]1CN2C(=O)C=C(C(=O)O)C[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (1S,2R,8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-7-carboxylic acid?
The InChIKey is NBVBKGUYPDUXLS-ZHQJHQMWSA-N. The full InChI is InChI=1S/C25H20F7NO4/c1-12(14-6-16(24(27,28)29)10-17(7-14)25(30,31)32)37-20-11-33-19(8-15(23(35)36)9-21(33)34)22(20)13-2-4-18(26)5-3-13/h2-7,9-10,12,19-20,22H,8,11H2,1H3,(H,35,36)/t12-,19+,20+,22+/m1/s1.
What are the key properties of (1S,2R,8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-7-carboxylic acid?
(1S,2R,8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-7-carboxylic acid has a molecular weight of 531.42 g/mol, XLogP of 5.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-7-carboxylic acid is sourced from PubChem (CID 87672767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).