1-[(2S,5R)-1-(4-fluoro-3,5-dimethylphenyl)sulfonyl-5-(4-fluorophenyl)pyrrolidin-2-yl]-N,N-dimethylmethanamine

C21H26F2N2O2S — CID 127037226

IUPAC1-[(2S,5R)-1-(4-fluoro-3,5-dimethylphenyl)sulfonyl-5-(4-fluorophenyl)pyrrolidin-2-yl]-N,N-dimethylmethanamine
SMILESCc1cc(S(=O)(=O)N2[C@H](CN(C)C)CC[C@@H]2c2ccc(F)cc2)cc(C)c1F
InChIInChI=1S/C21H26F2N2O2S/c1-14-11-19(12-15(2)21(14)23)28(26,27)25-18(13-24(3)4)9-10-20(25)16-5-7-17(22)8-6-16/h5-8,11-12,18,20H,9-10,13H2,1-4H3/t18-,20+/m0/s1
InChIKeyWLXHLHFIWPSBNX-AZUAARDMSA-N
MW408.51 g/mol
LogP4.04
Rot. Bonds5

About 1-[(2S,5R)-1-(4-fluoro-3,5-dimethylphenyl)sulfonyl-5-(4-fluorophenyl)pyrrolidin-2-yl]-N,N-dimethylmethanamine

1-[(2S,5R)-1-(4-fluoro-3,5-dimethylphenyl)sulfonyl-5-(4-fluorophenyl)pyrrolidin-2-yl]-N,N-dimethylmethanamine (PubChem CID 127037226) has the molecular formula C21H26F2N2O2S and a molecular weight of 408.51 g/mol. Its IUPAC name is 1-[(2S,5R)-1-(4-fluoro-3,5-dimethylphenyl)sulfonyl-5-(4-fluorophenyl)pyrrolidin-2-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[(2S,5R)-1-(4-fluoro-3,5-dimethylphenyl)sulfonyl-5-(4-fluorophenyl)pyrrolidin-2-yl]-N,N-dimethylmethanamine
PubChem CID127037226
Molecular FormulaC21H26F2N2O2S
Molecular Weight408.51 g/mol
Exact Mass408.17
IUPAC Name1-[(2S,5R)-1-(4-fluoro-3,5-dimethylphenyl)sulfonyl-5-(4-fluorophenyl)pyrrolidin-2-yl]-N,N-dimethylmethanamine
SMILESCc1cc(S(=O)(=O)N2[C@H](CN(C)C)CC[C@@H]2c2ccc(F)cc2)cc(C)c1F
InChIInChI=1S/C21H26F2N2O2S/c1-14-11-19(12-15(2)21(14)23)28(26,27)25-18(13-24(3)4)9-10-20(25)16-5-7-17(22)8-6-16/h5-8,11-12,18,20H,9-10,13H2,1-4H3/t18-,20+/m0/s1
InChIKeyWLXHLHFIWPSBNX-AZUAARDMSA-N
XLogP4.04
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,5R)-1-(4-fluoro-3,5-dimethylphenyl)sulfonyl-5-(4-fluorophenyl)pyrrolidin-2-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[(2S,5R)-1-(4-fluoro-3,5-dimethylphenyl)sulfonyl-5-(4-fluorophenyl)pyrrolidin-2-yl]-N,N-dimethylmethanamine (CID 127037226) is 1-[(2S,5R)-1-(4-fluoro-3,5-dimethylphenyl)sulfonyl-5-(4-fluorophenyl)pyrrolidin-2-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[(2S,5R)-1-(4-fluoro-3,5-dimethylphenyl)sulfonyl-5-(4-fluorophenyl)pyrrolidin-2-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[(2S,5R)-1-(4-fluoro-3,5-dimethylphenyl)sulfonyl-5-(4-fluorophenyl)pyrrolidin-2-yl]-N,N-dimethylmethanamine is Cc1cc(S(=O)(=O)N2[C@H](CN(C)C)CC[C@@H]2c2ccc(F)cc2)cc(C)c1F.
What is the InChIKey of 1-[(2S,5R)-1-(4-fluoro-3,5-dimethylphenyl)sulfonyl-5-(4-fluorophenyl)pyrrolidin-2-yl]-N,N-dimethylmethanamine?
The InChIKey is WLXHLHFIWPSBNX-AZUAARDMSA-N. The full InChI is InChI=1S/C21H26F2N2O2S/c1-14-11-19(12-15(2)21(14)23)28(26,27)25-18(13-24(3)4)9-10-20(25)16-5-7-17(22)8-6-16/h5-8,11-12,18,20H,9-10,13H2,1-4H3/t18-,20+/m0/s1.
What are the key properties of 1-[(2S,5R)-1-(4-fluoro-3,5-dimethylphenyl)sulfonyl-5-(4-fluorophenyl)pyrrolidin-2-yl]-N,N-dimethylmethanamine?
1-[(2S,5R)-1-(4-fluoro-3,5-dimethylphenyl)sulfonyl-5-(4-fluorophenyl)pyrrolidin-2-yl]-N,N-dimethylmethanamine has a molecular weight of 408.51 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,5R)-1-(4-fluoro-3,5-dimethylphenyl)sulfonyl-5-(4-fluorophenyl)pyrrolidin-2-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 127037226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).