1-[(3aR,6S,6aS)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-2-[[2,2,2-trifluoro-1-[3-(3-methylsulfonylphenyl)phenyl]ethyl]amino]pentan-1-one

C27H32F4N2O4S — CID 143391254

IUPAC1-[(3aR,6S,6aS)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-2-[[2,2,2-trifluoro-1-[3-(3-methylsulfonylphenyl)phenyl]ethyl]amino]pentan-1-one
SMILESCC(C)CC(NC(c1cccc(-c2cccc(S(C)(=O)=O)c2)c1)C(F)(F)F)C(=O)N1C[C@H](F)[C@H]2OCC[C@H]21
InChIInChI=1S/C27H32F4N2O4S/c1-16(2)12-22(26(34)33-15-21(28)24-23(33)10-11-37-24)32-25(27(29,30)31)19-8-4-6-17(13-19)18-7-5-9-20(14-18)38(3,35)36/h4-9,13-14,16,21-25,32H,10-12,15H2,1-3H3/t21-,22?,23+,24+,25?/m0/s1
InChIKeyWLDPITHEXZCCEZ-WTEUAEKDSA-N
MW556.62 g/mol
LogP4.70
Rot. Bonds8

About 1-[(3aR,6S,6aS)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-2-[[2,2,2-trifluoro-1-[3-(3-methylsulfonylphenyl)phenyl]ethyl]amino]pentan-1-one

1-[(3aR,6S,6aS)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-2-[[2,2,2-trifluoro-1-[3-(3-methylsulfonylphenyl)phenyl]ethyl]amino]pentan-1-one (PubChem CID 143391254) has the molecular formula C27H32F4N2O4S and a molecular weight of 556.62 g/mol. Its IUPAC name is 1-[(3aR,6S,6aS)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-2-[[2,2,2-trifluoro-1-[3-(3-methylsulfonylphenyl)phenyl]ethyl]amino]pentan-1-one.

Molecular Properties

Compound Name1-[(3aR,6S,6aS)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-2-[[2,2,2-trifluoro-1-[3-(3-methylsulfonylphenyl)phenyl]ethyl]amino]pentan-1-one
PubChem CID143391254
Molecular FormulaC27H32F4N2O4S
Molecular Weight556.62 g/mol
Exact Mass556.20
IUPAC Name1-[(3aR,6S,6aS)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-2-[[2,2,2-trifluoro-1-[3-(3-methylsulfonylphenyl)phenyl]ethyl]amino]pentan-1-one
SMILESCC(C)CC(NC(c1cccc(-c2cccc(S(C)(=O)=O)c2)c1)C(F)(F)F)C(=O)N1C[C@H](F)[C@H]2OCC[C@H]21
InChIInChI=1S/C27H32F4N2O4S/c1-16(2)12-22(26(34)33-15-21(28)24-23(33)10-11-37-24)32-25(27(29,30)31)19-8-4-6-17(13-19)18-7-5-9-20(14-18)38(3,35)36/h4-9,13-14,16,21-25,32H,10-12,15H2,1-3H3/t21-,22?,23+,24+,25?/m0/s1
InChIKeyWLDPITHEXZCCEZ-WTEUAEKDSA-N
XLogP4.70
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.62
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(3aR,6S,6aS)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-2-[[2,2,2-trifluoro-1-[3-(3-methylsulfonylphenyl)phenyl]ethyl]amino]pentan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6S,6aS)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-2-[[2,2,2-trifluoro-1-[3-(3-methylsulfonylphenyl)phenyl]ethyl]amino]pentan-1-one?
The IUPAC name of 1-[(3aR,6S,6aS)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-2-[[2,2,2-trifluoro-1-[3-(3-methylsulfonylphenyl)phenyl]ethyl]amino]pentan-1-one (CID 143391254) is 1-[(3aR,6S,6aS)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-2-[[2,2,2-trifluoro-1-[3-(3-methylsulfonylphenyl)phenyl]ethyl]amino]pentan-1-one.
What is the SMILES notation for 1-[(3aR,6S,6aS)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-2-[[2,2,2-trifluoro-1-[3-(3-methylsulfonylphenyl)phenyl]ethyl]amino]pentan-1-one?
The canonical SMILES for 1-[(3aR,6S,6aS)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-2-[[2,2,2-trifluoro-1-[3-(3-methylsulfonylphenyl)phenyl]ethyl]amino]pentan-1-one is CC(C)CC(NC(c1cccc(-c2cccc(S(C)(=O)=O)c2)c1)C(F)(F)F)C(=O)N1C[C@H](F)[C@H]2OCC[C@H]21.
What is the InChIKey of 1-[(3aR,6S,6aS)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-2-[[2,2,2-trifluoro-1-[3-(3-methylsulfonylphenyl)phenyl]ethyl]amino]pentan-1-one?
The InChIKey is WLDPITHEXZCCEZ-WTEUAEKDSA-N. The full InChI is InChI=1S/C27H32F4N2O4S/c1-16(2)12-22(26(34)33-15-21(28)24-23(33)10-11-37-24)32-25(27(29,30)31)19-8-4-6-17(13-19)18-7-5-9-20(14-18)38(3,35)36/h4-9,13-14,16,21-25,32H,10-12,15H2,1-3H3/t21-,22?,23+,24+,25?/m0/s1.
What are the key properties of 1-[(3aR,6S,6aS)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-2-[[2,2,2-trifluoro-1-[3-(3-methylsulfonylphenyl)phenyl]ethyl]amino]pentan-1-one?
1-[(3aR,6S,6aS)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-2-[[2,2,2-trifluoro-1-[3-(3-methylsulfonylphenyl)phenyl]ethyl]amino]pentan-1-one has a molecular weight of 556.62 g/mol, XLogP of 4.70, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6S,6aS)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-2-[[2,2,2-trifluoro-1-[3-(3-methylsulfonylphenyl)phenyl]ethyl]amino]pentan-1-one is sourced from PubChem (CID 143391254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).