(1S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-2,3,6,8a-tetrahydro-1H-indolizin-5-one

C29H26F7N3O3 — CID 90695118

IUPAC(1S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-2,3,6,8a-tetrahydro-1H-indolizin-5-one
SMILESCC(C)c1noc(C2=CC3[C@H](c4ccc(F)cc4)C(O[C@H](C)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)CN3C(=O)C2)n1
InChIInChI=1S/C29H26F7N3O3/c1-14(2)26-37-27(42-38-26)18-10-22-25(16-4-6-21(30)7-5-16)23(13-39(22)24(40)11-18)41-15(3)17-8-19(28(31,32)33)12-20(9-17)29(34,35)36/h4-10,12,14-15,22-23,25H,11,13H2,1-3H3/t15-,22?,23?,25+/m1/s1
InChIKeyUWFBZVXXACQPKQ-KVDYYUGASA-N
MW597.53 g/mol
LogP7.30
Rot. Bonds6

About (1S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-2,3,6,8a-tetrahydro-1H-indolizin-5-one

(1S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-2,3,6,8a-tetrahydro-1H-indolizin-5-one (PubChem CID 90695118) has the molecular formula C29H26F7N3O3 and a molecular weight of 597.53 g/mol. Its IUPAC name is (1S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-2,3,6,8a-tetrahydro-1H-indolizin-5-one.

Molecular Properties

Compound Name(1S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-2,3,6,8a-tetrahydro-1H-indolizin-5-one
PubChem CID90695118
Molecular FormulaC29H26F7N3O3
Molecular Weight597.53 g/mol
Exact Mass597.19
IUPAC Name(1S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-2,3,6,8a-tetrahydro-1H-indolizin-5-one
SMILESCC(C)c1noc(C2=CC3[C@H](c4ccc(F)cc4)C(O[C@H](C)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)CN3C(=O)C2)n1
InChIInChI=1S/C29H26F7N3O3/c1-14(2)26-37-27(42-38-26)18-10-22-25(16-4-6-21(30)7-5-16)23(13-39(22)24(40)11-18)41-15(3)17-8-19(28(31,32)33)12-20(9-17)29(34,35)36/h4-10,12,14-15,22-23,25H,11,13H2,1-3H3/t15-,22?,23?,25+/m1/s1
InChIKeyUWFBZVXXACQPKQ-KVDYYUGASA-N
XLogP7.30
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.53
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(6-methoxy-3-pyridinyl)-2,3,6,8a-tetrahydro-1H-indolizin-5-one
CID 91337556
(1S,2R,8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-1,2,3,7,8,8a-hexahydroindolizine-5,6-dione
CID 89135503
(2R,6R,7S,8S)-2-amino-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one
CID 24750571
(2S,6R,7S,8S)-2-amino-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one
CID 24750570
(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
(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,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
(6R,7S,8S)-6-[(1R)-1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 71033292
(1S,2R,8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(2-fluoro-4-pyridinyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 87674573
7-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-8-(4-fluorophenyl)-2-(3-oxocyclopenten-1-yl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 24769160
(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
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

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-2,3,6,8a-tetrahydro-1H-indolizin-5-one?
The IUPAC name of (1S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-2,3,6,8a-tetrahydro-1H-indolizin-5-one (CID 90695118) is (1S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-2,3,6,8a-tetrahydro-1H-indolizin-5-one.
What is the SMILES notation for (1S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-2,3,6,8a-tetrahydro-1H-indolizin-5-one?
The canonical SMILES for (1S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-2,3,6,8a-tetrahydro-1H-indolizin-5-one is CC(C)c1noc(C2=CC3[C@H](c4ccc(F)cc4)C(O[C@H](C)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)CN3C(=O)C2)n1.
What is the InChIKey of (1S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-2,3,6,8a-tetrahydro-1H-indolizin-5-one?
The InChIKey is UWFBZVXXACQPKQ-KVDYYUGASA-N. The full InChI is InChI=1S/C29H26F7N3O3/c1-14(2)26-37-27(42-38-26)18-10-22-25(16-4-6-21(30)7-5-16)23(13-39(22)24(40)11-18)41-15(3)17-8-19(28(31,32)33)12-20(9-17)29(34,35)36/h4-10,12,14-15,22-23,25H,11,13H2,1-3H3/t15-,22?,23?,25+/m1/s1.
What are the key properties of (1S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-2,3,6,8a-tetrahydro-1H-indolizin-5-one?
(1S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-2,3,6,8a-tetrahydro-1H-indolizin-5-one has a molecular weight of 597.53 g/mol, XLogP of 7.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-2,3,6,8a-tetrahydro-1H-indolizin-5-one is sourced from PubChem (CID 90695118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).