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

C31H26F7NO3 — CID 46884434

IUPAC(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-[4-(hydroxymethyl)phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
SMILESC[C@@H](O[C@H]1CN2C(=O)C=C(c3ccc(CO)cc3)CC2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C31H26F7NO3/c1-17(21-10-23(30(33,34)35)14-24(11-21)31(36,37)38)42-27-15-39-26(29(27)20-6-8-25(32)9-7-20)12-22(13-28(39)41)19-4-2-18(16-40)3-5-19/h2-11,13-14,17,26-27,29,40H,12,15-16H2,1H3/t17-,26?,27+,29+/m1/s1
InChIKeyNJWUPRCNXYNBNF-QGYSTOEISA-N
MW593.54 g/mol
LogP7.28
Rot. Bonds6

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

(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-[4-(hydroxymethyl)phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one (PubChem CID 46884434) has the molecular formula C31H26F7NO3 and a molecular weight of 593.54 g/mol. Its IUPAC name is (1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-[4-(hydroxymethyl)phenyl]-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-[4-(hydroxymethyl)phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
PubChem CID46884434
Molecular FormulaC31H26F7NO3
Molecular Weight593.54 g/mol
Exact Mass593.18
IUPAC Name(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-[4-(hydroxymethyl)phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
SMILESC[C@@H](O[C@H]1CN2C(=O)C=C(c3ccc(CO)cc3)CC2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C31H26F7NO3/c1-17(21-10-23(30(33,34)35)14-24(11-21)31(36,37)38)42-27-15-39-26(29(27)20-6-8-25(32)9-7-20)12-22(13-28(39)41)19-4-2-18(16-40)3-5-19/h2-11,13-14,17,26-27,29,40H,12,15-16H2,1H3/t17-,26?,27+,29+/m1/s1
InChIKeyNJWUPRCNXYNBNF-QGYSTOEISA-N
XLogP7.28
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.54
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-[4-(hydroxymethyl)phenyl]-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-[4-(hydroxymethyl)phenyl]-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-[4-(hydroxymethyl)phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one (CID 46884434) is (1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-[4-(hydroxymethyl)phenyl]-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-[4-(hydroxymethyl)phenyl]-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-[4-(hydroxymethyl)phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one is C[C@@H](O[C@H]1CN2C(=O)C=C(c3ccc(CO)cc3)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-[4-(hydroxymethyl)phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The InChIKey is NJWUPRCNXYNBNF-QGYSTOEISA-N. The full InChI is InChI=1S/C31H26F7NO3/c1-17(21-10-23(30(33,34)35)14-24(11-21)31(36,37)38)42-27-15-39-26(29(27)20-6-8-25(32)9-7-20)12-22(13-28(39)41)19-4-2-18(16-40)3-5-19/h2-11,13-14,17,26-27,29,40H,12,15-16H2,1H3/t17-,26?,27+,29+/m1/s1.
What are the key properties of (1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-[4-(hydroxymethyl)phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-[4-(hydroxymethyl)phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one has a molecular weight of 593.54 g/mol, XLogP of 7.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 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-[4-(hydroxymethyl)phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one is sourced from PubChem (CID 46884434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).