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

C27H21F7N2O3 — CID 46884518

IUPAC(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(1,3-oxazol-2-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one
SMILESC[C@@H](O[C@H]1CN2C(=O)C=C(c3ncco3)CC2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H21F7N2O3/c1-14(16-8-18(26(29,30)31)12-19(9-16)27(32,33)34)39-22-13-36-21(24(22)15-2-4-20(28)5-3-15)10-17(11-23(36)37)25-35-6-7-38-25/h2-9,11-12,14,21-22,24H,10,13H2,1H3/t14-,21?,22+,24+/m1/s1
InChIKeyZSTXQOIXRLPQDS-QTKGOVLGSA-N
MW554.46 g/mol
LogP6.78
Rot. Bonds5

About (1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(1,3-oxazol-2-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-(1,3-oxazol-2-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one (PubChem CID 46884518) has the molecular formula C27H21F7N2O3 and a molecular weight of 554.46 g/mol. Its IUPAC name is (1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(1,3-oxazol-2-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-(1,3-oxazol-2-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one
PubChem CID46884518
Molecular FormulaC27H21F7N2O3
Molecular Weight554.46 g/mol
Exact Mass554.14
IUPAC Name(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(1,3-oxazol-2-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one
SMILESC[C@@H](O[C@H]1CN2C(=O)C=C(c3ncco3)CC2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H21F7N2O3/c1-14(16-8-18(26(29,30)31)12-19(9-16)27(32,33)34)39-22-13-36-21(24(22)15-2-4-20(28)5-3-15)10-17(11-23(36)37)25-35-6-7-38-25/h2-9,11-12,14,21-22,24H,10,13H2,1H3/t14-,21?,22+,24+/m1/s1
InChIKeyZSTXQOIXRLPQDS-QTKGOVLGSA-N
XLogP6.78
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.46
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(1,3-oxazol-2-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one 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-(1,3-oxazol-2-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-(1,3-oxazol-2-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one (CID 46884518) is (1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(1,3-oxazol-2-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-(1,3-oxazol-2-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-(1,3-oxazol-2-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one is C[C@@H](O[C@H]1CN2C(=O)C=C(c3ncco3)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-(1,3-oxazol-2-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The InChIKey is ZSTXQOIXRLPQDS-QTKGOVLGSA-N. The full InChI is InChI=1S/C27H21F7N2O3/c1-14(16-8-18(26(29,30)31)12-19(9-16)27(32,33)34)39-22-13-36-21(24(22)15-2-4-20(28)5-3-15)10-17(11-23(36)37)25-35-6-7-38-25/h2-9,11-12,14,21-22,24H,10,13H2,1H3/t14-,21?,22+,24+/m1/s1.
What are the key properties of (1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(1,3-oxazol-2-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-(1,3-oxazol-2-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one has a molecular weight of 554.46 g/mol, XLogP of 6.78, 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-(1,3-oxazol-2-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one is sourced from PubChem (CID 46884518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).