(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

C29H22F8N2O2 — CID 87674139

IUPAC(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
SMILESC[C@@H](O[C@H]1CN2C(=O)C=C(c3ccc(F)nc3)C[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C29H22F8N2O2/c1-15(18-8-20(28(32,33)34)12-21(9-18)29(35,36)37)41-24-14-39-23(27(24)16-2-5-22(30)6-3-16)10-19(11-26(39)40)17-4-7-25(31)38-13-17/h2-9,11-13,15,23-24,27H,10,14H2,1H3/t15-,23+,24+,27+/m1/s1
InChIKeyQPNGKAXHHBXZSO-OPHQDTEVSA-N
MW582.49 g/mol
LogP7.33
Rot. Bonds5

About (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

(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 (PubChem CID 87674139) has the molecular formula C29H22F8N2O2 and a molecular weight of 582.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID87674139
Molecular FormulaC29H22F8N2O2
Molecular Weight582.49 g/mol
Exact Mass582.16
IUPAC Name(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
SMILESC[C@@H](O[C@H]1CN2C(=O)C=C(c3ccc(F)nc3)C[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C29H22F8N2O2/c1-15(18-8-20(28(32,33)34)12-21(9-18)29(35,36)37)41-24-14-39-23(27(24)16-2-5-22(30)6-3-16)10-19(11-26(39)40)17-4-7-25(31)38-13-17/h2-9,11-13,15,23-24,27H,10,14H2,1H3/t15-,23+,24+,27+/m1/s1
InChIKeyQPNGKAXHHBXZSO-OPHQDTEVSA-N
XLogP7.33
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.49
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H](O[C@H]1CN2C(=O)C=C(c3ccc(F)nc3)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)-7-(6-fluoro-3-pyridinyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The InChIKey is QPNGKAXHHBXZSO-OPHQDTEVSA-N. The full InChI is InChI=1S/C29H22F8N2O2/c1-15(18-8-20(28(32,33)34)12-21(9-18)29(35,36)37)41-24-14-39-23(27(24)16-2-5-22(30)6-3-16)10-19(11-26(39)40)17-4-7-25(31)38-13-17/h2-9,11-13,15,23-24,27H,10,14H2,1H3/t15-,23+,24+,27+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 582.49 g/mol, XLogP of 7.33, 5 rotatable bonds, 0 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)-7-(6-fluoro-3-pyridinyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one is sourced from PubChem (CID 87674139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).