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

C30H25F7N2O3 — CID 46884469

IUPAC(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(2-methoxy-4-pyridinyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one
SMILESCOc1cc(C2=CC(=O)N3C[C@H](O[C@H](C)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)[C@@H](c4ccc(F)cc4)C3C2)ccn1
InChIInChI=1S/C30H25F7N2O3/c1-16(19-9-21(29(32,33)34)14-22(10-19)30(35,36)37)42-25-15-39-24(28(25)17-3-5-23(31)6-4-17)11-20(13-27(39)40)18-7-8-38-26(12-18)41-2/h3-10,12-14,16,24-25,28H,11,15H2,1-2H3/t16-,24?,25+,28+/m1/s1
InChIKeyRPEJUMUSKMYYSP-ZAYWWLBMSA-N
MW594.53 g/mol
LogP7.20
Rot. Bonds6

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

(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(2-methoxy-4-pyridinyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one (PubChem CID 46884469) has the molecular formula C30H25F7N2O3 and a molecular weight of 594.53 g/mol. Its IUPAC name is (1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(2-methoxy-4-pyridinyl)-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-(2-methoxy-4-pyridinyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one
PubChem CID46884469
Molecular FormulaC30H25F7N2O3
Molecular Weight594.53 g/mol
Exact Mass594.18
IUPAC Name(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(2-methoxy-4-pyridinyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one
SMILESCOc1cc(C2=CC(=O)N3C[C@H](O[C@H](C)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)[C@@H](c4ccc(F)cc4)C3C2)ccn1
InChIInChI=1S/C30H25F7N2O3/c1-16(19-9-21(29(32,33)34)14-22(10-19)30(35,36)37)42-25-15-39-24(28(25)17-3-5-23(31)6-4-17)11-20(13-27(39)40)18-7-8-38-26(12-18)41-2/h3-10,12-14,16,24-25,28H,11,15H2,1-2H3/t16-,24?,25+,28+/m1/s1
InChIKeyRPEJUMUSKMYYSP-ZAYWWLBMSA-N
XLogP7.20
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.53
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(2-methoxy-4-pyridinyl)-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-(2-methoxy-4-pyridinyl)-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-(2-methoxy-4-pyridinyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one (CID 46884469) is (1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(2-methoxy-4-pyridinyl)-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-(2-methoxy-4-pyridinyl)-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-(2-methoxy-4-pyridinyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one is COc1cc(C2=CC(=O)N3C[C@H](O[C@H](C)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)[C@@H](c4ccc(F)cc4)C3C2)ccn1.
What is the InChIKey of (1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(2-methoxy-4-pyridinyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The InChIKey is RPEJUMUSKMYYSP-ZAYWWLBMSA-N. The full InChI is InChI=1S/C30H25F7N2O3/c1-16(19-9-21(29(32,33)34)14-22(10-19)30(35,36)37)42-25-15-39-24(28(25)17-3-5-23(31)6-4-17)11-20(13-27(39)40)18-7-8-38-26(12-18)41-2/h3-10,12-14,16,24-25,28H,11,15H2,1-2H3/t16-,24?,25+,28+/m1/s1.
What are the key properties of (1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(2-methoxy-4-pyridinyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(2-methoxy-4-pyridinyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one has a molecular weight of 594.53 g/mol, XLogP of 7.20, 6 rotatable bonds, 0 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-(2-methoxy-4-pyridinyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one is sourced from PubChem (CID 46884469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).