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

C29H29F7N2O3 — CID 46883823

IUPAC(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(4-hydroxypiperidin-1-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one
SMILESC[C@@H](O[C@H]1CN2C(=O)C=C(N3CCC(O)CC3)CC2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C29H29F7N2O3/c1-16(18-10-19(28(31,32)33)12-20(11-18)29(34,35)36)41-25-15-38-24(27(25)17-2-4-21(30)5-3-17)13-22(14-26(38)40)37-8-6-23(39)7-9-37/h2-5,10-12,14,16,23-25,27,39H,6-9,13,15H2,1H3/t16-,24?,25+,27+/m1/s1
InChIKeyBMQGHJWOPAPENX-SAYLLPIZSA-N
MW586.55 g/mol
LogP6.05
Rot. Bonds5

About (1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(4-hydroxypiperidin-1-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-(4-hydroxypiperidin-1-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one (PubChem CID 46883823) has the molecular formula C29H29F7N2O3 and a molecular weight of 586.55 g/mol. Its IUPAC name is (1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(4-hydroxypiperidin-1-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-(4-hydroxypiperidin-1-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one
PubChem CID46883823
Molecular FormulaC29H29F7N2O3
Molecular Weight586.55 g/mol
Exact Mass586.21
IUPAC Name(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(4-hydroxypiperidin-1-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one
SMILESC[C@@H](O[C@H]1CN2C(=O)C=C(N3CCC(O)CC3)CC2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C29H29F7N2O3/c1-16(18-10-19(28(31,32)33)12-20(11-18)29(34,35)36)41-25-15-38-24(27(25)17-2-4-21(30)5-3-17)13-22(14-26(38)40)37-8-6-23(39)7-9-37/h2-5,10-12,14,16,23-25,27,39H,6-9,13,15H2,1H3/t16-,24?,25+,27+/m1/s1
InChIKeyBMQGHJWOPAPENX-SAYLLPIZSA-N
XLogP6.05
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.55
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(4-hydroxypiperidin-1-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-(4-hydroxypiperidin-1-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-(4-hydroxypiperidin-1-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one (CID 46883823) is (1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(4-hydroxypiperidin-1-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-(4-hydroxypiperidin-1-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-(4-hydroxypiperidin-1-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one is C[C@@H](O[C@H]1CN2C(=O)C=C(N3CCC(O)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-hydroxypiperidin-1-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The InChIKey is BMQGHJWOPAPENX-SAYLLPIZSA-N. The full InChI is InChI=1S/C29H29F7N2O3/c1-16(18-10-19(28(31,32)33)12-20(11-18)29(34,35)36)41-25-15-38-24(27(25)17-2-4-21(30)5-3-17)13-22(14-26(38)40)37-8-6-23(39)7-9-37/h2-5,10-12,14,16,23-25,27,39H,6-9,13,15H2,1H3/t16-,24?,25+,27+/m1/s1.
What are the key properties of (1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(4-hydroxypiperidin-1-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-(4-hydroxypiperidin-1-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one has a molecular weight of 586.55 g/mol, XLogP of 6.05, 5 rotatable bonds, 1 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-(4-hydroxypiperidin-1-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one is sourced from PubChem (CID 46883823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).