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

C30H25F7N2O2 — CID 46884468

IUPAC(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(2-methyl-4-pyridinyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one
SMILESCc1cc(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/C30H25F7N2O2/c1-16-9-19(7-8-38-16)21-12-25-28(18-3-5-24(31)6-4-18)26(15-39(25)27(40)13-21)41-17(2)20-10-22(29(32,33)34)14-23(11-20)30(35,36)37/h3-11,13-14,17,25-26,28H,12,15H2,1-2H3/t17-,25?,26+,28+/m1/s1
InChIKeyYJQXBEODOOOJJQ-PTYIZKHBSA-N
MW578.53 g/mol
LogP7.49
Rot. Bonds5

About (1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(2-methyl-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-methyl-4-pyridinyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one (PubChem CID 46884468) has the molecular formula C30H25F7N2O2 and a molecular weight of 578.53 g/mol. Its IUPAC name is (1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(2-methyl-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-methyl-4-pyridinyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one
PubChem CID46884468
Molecular FormulaC30H25F7N2O2
Molecular Weight578.53 g/mol
Exact Mass578.18
IUPAC Name(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(2-methyl-4-pyridinyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one
SMILESCc1cc(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/C30H25F7N2O2/c1-16-9-19(7-8-38-16)21-12-25-28(18-3-5-24(31)6-4-18)26(15-39(25)27(40)13-21)41-17(2)20-10-22(29(32,33)34)14-23(11-20)30(35,36)37/h3-11,13-14,17,25-26,28H,12,15H2,1-2H3/t17-,25?,26+,28+/m1/s1
InChIKeyYJQXBEODOOOJJQ-PTYIZKHBSA-N
XLogP7.49
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.53
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(2-methyl-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-methyl-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-methyl-4-pyridinyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one (CID 46884468) is (1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(2-methyl-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-methyl-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-methyl-4-pyridinyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one is Cc1cc(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-methyl-4-pyridinyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The InChIKey is YJQXBEODOOOJJQ-PTYIZKHBSA-N. The full InChI is InChI=1S/C30H25F7N2O2/c1-16-9-19(7-8-38-16)21-12-25-28(18-3-5-24(31)6-4-18)26(15-39(25)27(40)13-21)41-17(2)20-10-22(29(32,33)34)14-23(11-20)30(35,36)37/h3-11,13-14,17,25-26,28H,12,15H2,1-2H3/t17-,25?,26+,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-methyl-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-methyl-4-pyridinyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one has a molecular weight of 578.53 g/mol, XLogP of 7.49, 5 rotatable bonds, 0 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-(2-methyl-4-pyridinyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one is sourced from PubChem (CID 46884468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).