(1S,2R)-1-(4-fluorophenyl)-2-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-7-(oxan-4-yl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one

C29H33F4NO3 — CID 71157562

IUPAC(1S,2R)-1-(4-fluorophenyl)-2-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-7-(oxan-4-yl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
SMILESCc1cc([C@@H](C)O[C@H]2CN3C(=O)CC(C4CCOCC4)CC3[C@@H]2c2ccc(F)cc2)cc(C(F)(F)F)c1
InChIInChI=1S/C29H33F4NO3/c1-17-11-21(13-23(12-17)29(31,32)33)18(2)37-26-16-34-25(28(26)20-3-5-24(30)6-4-20)14-22(15-27(34)35)19-7-9-36-10-8-19/h3-6,11-13,18-19,22,25-26,28H,7-10,14-16H2,1-2H3/t18-,22?,25?,26+,28+/m1/s1
InChIKeyFRPCARHYCTYUKT-WNNBOUPKSA-N
MW519.58 g/mol
LogP6.43
Rot. Bonds5

About (1S,2R)-1-(4-fluorophenyl)-2-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-7-(oxan-4-yl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one

(1S,2R)-1-(4-fluorophenyl)-2-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-7-(oxan-4-yl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one (PubChem CID 71157562) has the molecular formula C29H33F4NO3 and a molecular weight of 519.58 g/mol. Its IUPAC name is (1S,2R)-1-(4-fluorophenyl)-2-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-7-(oxan-4-yl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one.

Molecular Properties

Compound Name(1S,2R)-1-(4-fluorophenyl)-2-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-7-(oxan-4-yl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
PubChem CID71157562
Molecular FormulaC29H33F4NO3
Molecular Weight519.58 g/mol
Exact Mass519.24
IUPAC Name(1S,2R)-1-(4-fluorophenyl)-2-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-7-(oxan-4-yl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
SMILESCc1cc([C@@H](C)O[C@H]2CN3C(=O)CC(C4CCOCC4)CC3[C@@H]2c2ccc(F)cc2)cc(C(F)(F)F)c1
InChIInChI=1S/C29H33F4NO3/c1-17-11-21(13-23(12-17)29(31,32)33)18(2)37-26-16-34-25(28(26)20-3-5-24(30)6-4-20)14-22(15-27(34)35)19-7-9-36-10-8-19/h3-6,11-13,18-19,22,25-26,28H,7-10,14-16H2,1-2H3/t18-,22?,25?,26+,28+/m1/s1
InChIKeyFRPCARHYCTYUKT-WNNBOUPKSA-N
XLogP6.43
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.58
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,2R)-1-(4-fluorophenyl)-2-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-7-(oxan-4-yl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-(4-fluorophenyl)-2-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-7-(oxan-4-yl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
The IUPAC name of (1S,2R)-1-(4-fluorophenyl)-2-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-7-(oxan-4-yl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one (CID 71157562) is (1S,2R)-1-(4-fluorophenyl)-2-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-7-(oxan-4-yl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one.
What is the SMILES notation for (1S,2R)-1-(4-fluorophenyl)-2-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-7-(oxan-4-yl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
The canonical SMILES for (1S,2R)-1-(4-fluorophenyl)-2-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-7-(oxan-4-yl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one is Cc1cc([C@@H](C)O[C@H]2CN3C(=O)CC(C4CCOCC4)CC3[C@@H]2c2ccc(F)cc2)cc(C(F)(F)F)c1.
What is the InChIKey of (1S,2R)-1-(4-fluorophenyl)-2-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-7-(oxan-4-yl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
The InChIKey is FRPCARHYCTYUKT-WNNBOUPKSA-N. The full InChI is InChI=1S/C29H33F4NO3/c1-17-11-21(13-23(12-17)29(31,32)33)18(2)37-26-16-34-25(28(26)20-3-5-24(30)6-4-20)14-22(15-27(34)35)19-7-9-36-10-8-19/h3-6,11-13,18-19,22,25-26,28H,7-10,14-16H2,1-2H3/t18-,22?,25?,26+,28+/m1/s1.
What are the key properties of (1S,2R)-1-(4-fluorophenyl)-2-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-7-(oxan-4-yl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
(1S,2R)-1-(4-fluorophenyl)-2-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-7-(oxan-4-yl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one has a molecular weight of 519.58 g/mol, XLogP of 6.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-(4-fluorophenyl)-2-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-7-(oxan-4-yl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one is sourced from PubChem (CID 71157562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).