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

C28H22F7N3O2 — CID 46884473

IUPAC(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-pyrimidin-5-yl-2,3,8,8a-tetrahydro-1H-indolizin-5-one
SMILESC[C@@H](O[C@H]1CN2C(=O)C=C(c3cncnc3)CC2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C28H22F7N3O2/c1-15(17-6-20(27(30,31)32)10-21(7-17)28(33,34)35)40-24-13-38-23(26(24)16-2-4-22(29)5-3-16)8-18(9-25(38)39)19-11-36-14-37-12-19/h2-7,9-12,14-15,23-24,26H,8,13H2,1H3/t15-,23?,24+,26+/m1/s1
InChIKeyWWHRMAVHLKUIEG-BIYSMUELSA-N
MW565.49 g/mol
LogP6.58
Rot. Bonds5

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

(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-pyrimidin-5-yl-2,3,8,8a-tetrahydro-1H-indolizin-5-one (PubChem CID 46884473) has the molecular formula C28H22F7N3O2 and a molecular weight of 565.49 g/mol. Its IUPAC name is (1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-pyrimidin-5-yl-2,3,8,8a-tetrahydro-1H-indolizin-5-one.

Molecular Properties

Compound Name(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-pyrimidin-5-yl-2,3,8,8a-tetrahydro-1H-indolizin-5-one
PubChem CID46884473
Molecular FormulaC28H22F7N3O2
Molecular Weight565.49 g/mol
Exact Mass565.16
IUPAC Name(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-pyrimidin-5-yl-2,3,8,8a-tetrahydro-1H-indolizin-5-one
SMILESC[C@@H](O[C@H]1CN2C(=O)C=C(c3cncnc3)CC2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C28H22F7N3O2/c1-15(17-6-20(27(30,31)32)10-21(7-17)28(33,34)35)40-24-13-38-23(26(24)16-2-4-22(29)5-3-16)8-18(9-25(38)39)19-11-36-14-37-12-19/h2-7,9-12,14-15,23-24,26H,8,13H2,1H3/t15-,23?,24+,26+/m1/s1
InChIKeyWWHRMAVHLKUIEG-BIYSMUELSA-N
XLogP6.58
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.49
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

(1S,2R)-2-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-1-(4-fluorophenyl)-7-(pyridin-4-yl)-2,3,8,8a-tetrahydroindolizin-5(1H)-one
CID 24888772
(1S,2R)-2-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-1-(4-fluorophenyl)-7-(pyridin-3-yl)-2,3,8,8a-tetrahydroindolizin-5(1H)-one
CID 46884471
4-((1S,2R)-2-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-1-(4-fluorophenyl)-5-oxo-1,2,3,5,8,8a-hexahydroindolizin-7-yl)pyridine 1-oxide
CID 46830287
(1S,2R)-2-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-1-(4-fluorophenyl)-7-(2-fluoropyridin-4-yl)-2,3,8,8a-tetrahydroindolizin-5(1H)-one
CID 46884467
(1S,2R)-2-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-1-(4-fluorophenyl)-7-(2-methylpyridin-4-yl)-2,3,8,8a-tetrahydroindolizin-5(1H)-one
CID 46884468
3-((1S,2R)-2-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-1-(4-fluorophenyl)-5-oxo-1,2,3,5,8,8a-hexahydroindolizin-7-yl)pyridine 1-oxide
CID 46884472
1-[(3R,4R)-3-[(5-fluoropyrimidin-2-yl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one
CID 171537039
6-(3-Fluoro-4-pyridinyl)-3-methyl-2-[2-(3-pyrimidin-5-ylphenyl)morpholin-4-yl]pyrimidin-4-one
CID 57877707
1-[2-[2-(Dimethylamino)-5-(3-fluorophenyl)pyrimidin-4-yl]morpholin-4-yl]ethanone
CID 118740186
N-[(2R,4R,6S)-2-(3,5-difluorophenyl)-6-(2-methoxypyrimidin-5-yl)oxan-4-yl]acetamide
CID 50977229
(3R,5S)-1-(5-phenylpyrimidin-2-yl)-5-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-3-thiol
CID 10274365
1-(5-Phenylpyrimidin-2-yl)-5-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-3-thiol
CID 18761377

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-pyrimidin-5-yl-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The IUPAC name of (1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-pyrimidin-5-yl-2,3,8,8a-tetrahydro-1H-indolizin-5-one (CID 46884473) is (1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-pyrimidin-5-yl-2,3,8,8a-tetrahydro-1H-indolizin-5-one.
What is the SMILES notation for (1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-pyrimidin-5-yl-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The canonical SMILES for (1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-pyrimidin-5-yl-2,3,8,8a-tetrahydro-1H-indolizin-5-one is C[C@@H](O[C@H]1CN2C(=O)C=C(c3cncnc3)CC2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-pyrimidin-5-yl-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The InChIKey is WWHRMAVHLKUIEG-BIYSMUELSA-N. The full InChI is InChI=1S/C28H22F7N3O2/c1-15(17-6-20(27(30,31)32)10-21(7-17)28(33,34)35)40-24-13-38-23(26(24)16-2-4-22(29)5-3-16)8-18(9-25(38)39)19-11-36-14-37-12-19/h2-7,9-12,14-15,23-24,26H,8,13H2,1H3/t15-,23?,24+,26+/m1/s1.
What are the key properties of (1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-pyrimidin-5-yl-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-pyrimidin-5-yl-2,3,8,8a-tetrahydro-1H-indolizin-5-one has a molecular weight of 565.49 g/mol, XLogP of 6.58, 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-pyrimidin-5-yl-2,3,8,8a-tetrahydro-1H-indolizin-5-one is sourced from PubChem (CID 46884473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).