(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(1-tert-butyl-3,6-dihydro-2H-pyridin-4-yl)-1-(4-fluorophenyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one

C33H35F7N2O2 — CID 24768572

IUPAC(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(1-tert-butyl-3,6-dihydro-2H-pyridin-4-yl)-1-(4-fluorophenyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one
SMILESC[C@@H](O[C@H]1CN2C(=O)C=C(C3=CCN(C(C)(C)C)CC3)CC2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C33H35F7N2O2/c1-19(22-13-24(32(35,36)37)17-25(14-22)33(38,39)40)44-28-18-42-27(30(28)21-5-7-26(34)8-6-21)15-23(16-29(42)43)20-9-11-41(12-10-20)31(2,3)4/h5-9,13-14,16-17,19,27-28,30H,10-12,15,18H2,1-4H3/t19-,27?,28+,30+/m1/s1
InChIKeyLRJYGHMKTIYPPQ-OMKJIRLASA-N
MW624.64 g/mol
LogP8.06
Rot. Bonds5

About (1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(1-tert-butyl-3,6-dihydro-2H-pyridin-4-yl)-1-(4-fluorophenyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one

(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(1-tert-butyl-3,6-dihydro-2H-pyridin-4-yl)-1-(4-fluorophenyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one (PubChem CID 24768572) has the molecular formula C33H35F7N2O2 and a molecular weight of 624.64 g/mol. Its IUPAC name is (1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(1-tert-butyl-3,6-dihydro-2H-pyridin-4-yl)-1-(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]-7-(1-tert-butyl-3,6-dihydro-2H-pyridin-4-yl)-1-(4-fluorophenyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one
PubChem CID24768572
Molecular FormulaC33H35F7N2O2
Molecular Weight624.64 g/mol
Exact Mass624.26
IUPAC Name(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(1-tert-butyl-3,6-dihydro-2H-pyridin-4-yl)-1-(4-fluorophenyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one
SMILESC[C@@H](O[C@H]1CN2C(=O)C=C(C3=CCN(C(C)(C)C)CC3)CC2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C33H35F7N2O2/c1-19(22-13-24(32(35,36)37)17-25(14-22)33(38,39)40)44-28-18-42-27(30(28)21-5-7-26(34)8-6-21)15-23(16-29(42)43)20-9-11-41(12-10-20)31(2,3)4/h5-9,13-14,16-17,19,27-28,30H,10-12,15,18H2,1-4H3/t19-,27?,28+,30+/m1/s1
InChIKeyLRJYGHMKTIYPPQ-OMKJIRLASA-N
XLogP8.06
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.64
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(1-tert-butyl-3,6-dihydro-2H-pyridin-4-yl)-1-(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]-7-(1-tert-butyl-3,6-dihydro-2H-pyridin-4-yl)-1-(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]-7-(1-tert-butyl-3,6-dihydro-2H-pyridin-4-yl)-1-(4-fluorophenyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one (CID 24768572) is (1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(1-tert-butyl-3,6-dihydro-2H-pyridin-4-yl)-1-(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]-7-(1-tert-butyl-3,6-dihydro-2H-pyridin-4-yl)-1-(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]-7-(1-tert-butyl-3,6-dihydro-2H-pyridin-4-yl)-1-(4-fluorophenyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one is C[C@@H](O[C@H]1CN2C(=O)C=C(C3=CCN(C(C)(C)C)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]-7-(1-tert-butyl-3,6-dihydro-2H-pyridin-4-yl)-1-(4-fluorophenyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The InChIKey is LRJYGHMKTIYPPQ-OMKJIRLASA-N. The full InChI is InChI=1S/C33H35F7N2O2/c1-19(22-13-24(32(35,36)37)17-25(14-22)33(38,39)40)44-28-18-42-27(30(28)21-5-7-26(34)8-6-21)15-23(16-29(42)43)20-9-11-41(12-10-20)31(2,3)4/h5-9,13-14,16-17,19,27-28,30H,10-12,15,18H2,1-4H3/t19-,27?,28+,30+/m1/s1.
What are the key properties of (1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(1-tert-butyl-3,6-dihydro-2H-pyridin-4-yl)-1-(4-fluorophenyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(1-tert-butyl-3,6-dihydro-2H-pyridin-4-yl)-1-(4-fluorophenyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one has a molecular weight of 624.64 g/mol, XLogP of 8.06, 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]-7-(1-tert-butyl-3,6-dihydro-2H-pyridin-4-yl)-1-(4-fluorophenyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one is sourced from PubChem (CID 24768572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).