1-[(3R,4R)-1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide

C15H20F4N2O3S — CID 134699587

IUPAC1-[(3R,4R)-1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
SMILESCN(C)S(=O)(=O)C[C@@H]1CN(Cc2cc(C(F)(F)F)ccc2F)C[C@@H]1O
InChIInChI=1S/C15H20F4N2O3S/c1-20(2)25(23,24)9-11-7-21(8-14(11)22)6-10-5-12(15(17,18)19)3-4-13(10)16/h3-5,11,14,22H,6-9H2,1-2H3/t11-,14-/m0/s1
InChIKeyDURKNCNXLKSRSZ-FZMZJTMJSA-N
MW384.40 g/mol
LogP1.53
Rot. Bonds5

About 1-[(3R,4R)-1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide

1-[(3R,4R)-1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide (PubChem CID 134699587) has the molecular formula C15H20F4N2O3S and a molecular weight of 384.40 g/mol. Its IUPAC name is 1-[(3R,4R)-1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide.

Molecular Properties

Compound Name1-[(3R,4R)-1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
PubChem CID134699587
Molecular FormulaC15H20F4N2O3S
Molecular Weight384.40 g/mol
Exact Mass384.11
IUPAC Name1-[(3R,4R)-1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
SMILESCN(C)S(=O)(=O)C[C@@H]1CN(Cc2cc(C(F)(F)F)ccc2F)C[C@@H]1O
InChIInChI=1S/C15H20F4N2O3S/c1-20(2)25(23,24)9-11-7-21(8-14(11)22)6-10-5-12(15(17,18)19)3-4-13(10)16/h3-5,11,14,22H,6-9H2,1-2H3/t11-,14-/m0/s1
InChIKeyDURKNCNXLKSRSZ-FZMZJTMJSA-N
XLogP1.53
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The IUPAC name of 1-[(3R,4R)-1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide (CID 134699587) is 1-[(3R,4R)-1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide.
What is the SMILES notation for 1-[(3R,4R)-1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The canonical SMILES for 1-[(3R,4R)-1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide is CN(C)S(=O)(=O)C[C@@H]1CN(Cc2cc(C(F)(F)F)ccc2F)C[C@@H]1O.
What is the InChIKey of 1-[(3R,4R)-1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The InChIKey is DURKNCNXLKSRSZ-FZMZJTMJSA-N. The full InChI is InChI=1S/C15H20F4N2O3S/c1-20(2)25(23,24)9-11-7-21(8-14(11)22)6-10-5-12(15(17,18)19)3-4-13(10)16/h3-5,11,14,22H,6-9H2,1-2H3/t11-,14-/m0/s1.
What are the key properties of 1-[(3R,4R)-1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
1-[(3R,4R)-1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide has a molecular weight of 384.40 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide is sourced from PubChem (CID 134699587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).