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

C31H27F7N2O4S — CID 24889111

IUPACN-[4-[(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-7-yl]phenyl]methanesulfonamide
SMILESC[C@@H](O[C@H]1CN2C(=O)C=C(c3ccc(NS(C)(=O)=O)cc3)CC2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C31H27F7N2O4S/c1-17(20-11-22(30(33,34)35)15-23(12-20)31(36,37)38)44-27-16-40-26(29(27)19-3-7-24(32)8-4-19)13-21(14-28(40)41)18-5-9-25(10-6-18)39-45(2,42)43/h3-12,14-15,17,26-27,29,39H,13,16H2,1-2H3/t17-,26?,27+,29+/m1/s1
InChIKeyWDALRJNIULBPSY-QGYSTOEISA-N
MW656.62 g/mol
LogP7.16
Rot. Bonds7

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

N-[4-[(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-7-yl]phenyl]methanesulfonamide (PubChem CID 24889111) has the molecular formula C31H27F7N2O4S and a molecular weight of 656.62 g/mol. Its IUPAC name is N-[4-[(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-7-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-7-yl]phenyl]methanesulfonamide
PubChem CID24889111
Molecular FormulaC31H27F7N2O4S
Molecular Weight656.62 g/mol
Exact Mass656.16
IUPAC NameN-[4-[(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-7-yl]phenyl]methanesulfonamide
SMILESC[C@@H](O[C@H]1CN2C(=O)C=C(c3ccc(NS(C)(=O)=O)cc3)CC2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C31H27F7N2O4S/c1-17(20-11-22(30(33,34)35)15-23(12-20)31(36,37)38)44-27-16-40-26(29(27)19-3-7-24(32)8-4-19)13-21(14-28(40)41)18-5-9-25(10-6-18)39-45(2,42)43/h3-12,14-15,17,26-27,29,39H,13,16H2,1-2H3/t17-,26?,27+,29+/m1/s1
InChIKeyWDALRJNIULBPSY-QGYSTOEISA-N
XLogP7.16
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.62
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-7-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-7-yl]phenyl]methanesulfonamide (CID 24889111) is N-[4-[(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-7-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-7-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-7-yl]phenyl]methanesulfonamide is C[C@@H](O[C@H]1CN2C(=O)C=C(c3ccc(NS(C)(=O)=O)cc3)CC2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[4-[(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-7-yl]phenyl]methanesulfonamide?
The InChIKey is WDALRJNIULBPSY-QGYSTOEISA-N. The full InChI is InChI=1S/C31H27F7N2O4S/c1-17(20-11-22(30(33,34)35)15-23(12-20)31(36,37)38)44-27-16-40-26(29(27)19-3-7-24(32)8-4-19)13-21(14-28(40)41)18-5-9-25(10-6-18)39-45(2,42)43/h3-12,14-15,17,26-27,29,39H,13,16H2,1-2H3/t17-,26?,27+,29+/m1/s1.
What are the key properties of N-[4-[(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-7-yl]phenyl]methanesulfonamide?
N-[4-[(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-7-yl]phenyl]methanesulfonamide has a molecular weight of 656.62 g/mol, XLogP of 7.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-7-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 24889111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).