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

C30H23F8NO2 — CID 46884433

IUPAC(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1,7-bis(4-fluorophenyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one
SMILESC[C@@H](O[C@H]1CN2C(=O)C=C(c3ccc(F)cc3)CC2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C30H23F8NO2/c1-16(19-10-21(29(33,34)35)14-22(11-19)30(36,37)38)41-26-15-39-25(28(26)18-4-8-24(32)9-5-18)12-20(13-27(39)40)17-2-6-23(31)7-3-17/h2-11,13-14,16,25-26,28H,12,15H2,1H3/t16-,25?,26+,28+/m1/s1
InChIKeyNHUPTTPACBOYNX-WQUIFZNHSA-N
MW581.50 g/mol
LogP7.93
Rot. Bonds5

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

(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1,7-bis(4-fluorophenyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one (PubChem CID 46884433) has the molecular formula C30H23F8NO2 and a molecular weight of 581.50 g/mol. Its IUPAC name is (1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1,7-bis(4-fluorophenyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one.

Molecular Properties

Compound Name(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1,7-bis(4-fluorophenyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one
PubChem CID46884433
Molecular FormulaC30H23F8NO2
Molecular Weight581.50 g/mol
Exact Mass581.16
IUPAC Name(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1,7-bis(4-fluorophenyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one
SMILESC[C@@H](O[C@H]1CN2C(=O)C=C(c3ccc(F)cc3)CC2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C30H23F8NO2/c1-16(19-10-21(29(33,34)35)14-22(11-19)30(36,37)38)41-26-15-39-25(28(26)18-4-8-24(32)9-5-18)12-20(13-27(39)40)17-2-6-23(31)7-3-17/h2-11,13-14,16,25-26,28H,12,15H2,1H3/t16-,25?,26+,28+/m1/s1
InChIKeyNHUPTTPACBOYNX-WQUIFZNHSA-N
XLogP7.93
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.50
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1,7-bis(4-fluorophenyl)-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]-1,7-bis(4-fluorophenyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The IUPAC name of (1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1,7-bis(4-fluorophenyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one (CID 46884433) is (1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1,7-bis(4-fluorophenyl)-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]-1,7-bis(4-fluorophenyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The canonical SMILES for (1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1,7-bis(4-fluorophenyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one is C[C@@H](O[C@H]1CN2C(=O)C=C(c3ccc(F)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]-1,7-bis(4-fluorophenyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The InChIKey is NHUPTTPACBOYNX-WQUIFZNHSA-N. The full InChI is InChI=1S/C30H23F8NO2/c1-16(19-10-21(29(33,34)35)14-22(11-19)30(36,37)38)41-26-15-39-25(28(26)18-4-8-24(32)9-5-18)12-20(13-27(39)40)17-2-6-23(31)7-3-17/h2-11,13-14,16,25-26,28H,12,15H2,1H3/t16-,25?,26+,28+/m1/s1.
What are the key properties of (1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1,7-bis(4-fluorophenyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1,7-bis(4-fluorophenyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one has a molecular weight of 581.50 g/mol, XLogP of 7.93, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1,7-bis(4-fluorophenyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one is sourced from PubChem (CID 46884433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).