1-[3-[1-(2,2-difluoro-2-phenylacetyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-N-methyl-N-(oxan-4-yl)methanesulfonamide

C26H32F2N2O6S — CID 155356137

IUPAC1-[3-[1-(2,2-difluoro-2-phenylacetyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-N-methyl-N-(oxan-4-yl)methanesulfonamide
SMILESCOC1CN(C(=O)C(F)(F)c2ccccc2)CC1Oc1cccc(CS(=O)(=O)N(C)C2CCOCC2)c1
InChIInChI=1S/C26H32F2N2O6S/c1-29(21-11-13-35-14-12-21)37(32,33)18-19-7-6-10-22(15-19)36-24-17-30(16-23(24)34-2)25(31)26(27,28)20-8-4-3-5-9-20/h3-10,15,21,23-24H,11-14,16-18H2,1-2H3
InChIKeySQXJHQGTSHZKMM-UHFFFAOYSA-N
MW538.61 g/mol
LogP3.02
Rot. Bonds9

About 1-[3-[1-(2,2-difluoro-2-phenylacetyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-N-methyl-N-(oxan-4-yl)methanesulfonamide

1-[3-[1-(2,2-difluoro-2-phenylacetyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-N-methyl-N-(oxan-4-yl)methanesulfonamide (PubChem CID 155356137) has the molecular formula C26H32F2N2O6S and a molecular weight of 538.61 g/mol. Its IUPAC name is 1-[3-[1-(2,2-difluoro-2-phenylacetyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-N-methyl-N-(oxan-4-yl)methanesulfonamide.

Molecular Properties

Compound Name1-[3-[1-(2,2-difluoro-2-phenylacetyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-N-methyl-N-(oxan-4-yl)methanesulfonamide
PubChem CID155356137
Molecular FormulaC26H32F2N2O6S
Molecular Weight538.61 g/mol
Exact Mass538.19
IUPAC Name1-[3-[1-(2,2-difluoro-2-phenylacetyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-N-methyl-N-(oxan-4-yl)methanesulfonamide
SMILESCOC1CN(C(=O)C(F)(F)c2ccccc2)CC1Oc1cccc(CS(=O)(=O)N(C)C2CCOCC2)c1
InChIInChI=1S/C26H32F2N2O6S/c1-29(21-11-13-35-14-12-21)37(32,33)18-19-7-6-10-22(15-19)36-24-17-30(16-23(24)34-2)25(31)26(27,28)20-8-4-3-5-9-20/h3-10,15,21,23-24H,11-14,16-18H2,1-2H3
InChIKeySQXJHQGTSHZKMM-UHFFFAOYSA-N
XLogP3.02
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.61
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl (3S,4S)-3-methoxy-4-[3-[[methyl(oxan-4-yl)sulfamoyl]methyl]phenoxy]pyrrolidine-1-carboxylate
CID 155355986
1-[3-[(3R,4R)-1-(2-cyclopropyl-6-methylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-N-methyl-N-(oxan-4-yl)methanesulfonamide
CID 142424285
1-[3-[(3R,4R)-1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-N-(2,2-dimethyloxan-4-yl)-N-methylmethanesulfonamide
CID 150498963
1-[3-[(3R,4R)-1-(2-ethyl-6-methylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-1-fluoro-N-methyl-N-(oxan-4-yl)methanesulfonamide
CID 150291352
1-[3-[(3R,4R)-1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-N-methyl-N-(oxan-4-yl)ethanesulfonamide
CID 142424274
methyl 1-(2,2-difluoro-2-phenylacetyl)azetidine-3-carboxylate
CID 171855290
benzyl 3-[3-(acetylsulfanylmethyl)phenoxy]-4-methoxypyrrolidine-1-carboxylate
CID 155356001
benzyl (3S,4S)-3-[3-(acetylsulfanylmethyl)phenoxy]-4-methoxypyrrolidine-1-carboxylate
CID 155355999
(2,5-dimethylphenyl)-[(3R,4R)-3-methoxy-4-[3-(propylsulfonylmethyl)phenoxy]pyrrolidin-1-yl]methanone
CID 161347855
2-[methyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]acetate
CID 19837767
(3-chloro-2-pyridinyl)-[(3R,4R)-3-methoxy-4-[3-[(2-methoxyphenyl)sulfonylmethyl]phenoxy]pyrrolidin-1-yl]methanone
CID 159009292
(3R,4R)-1-benzyl-4-[3-(trifluoromethyl)phenoxy]pyrrolidin-3-ol;oxalic acid
CID 70454092

Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-(2,2-difluoro-2-phenylacetyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-N-methyl-N-(oxan-4-yl)methanesulfonamide?
The IUPAC name of 1-[3-[1-(2,2-difluoro-2-phenylacetyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-N-methyl-N-(oxan-4-yl)methanesulfonamide (CID 155356137) is 1-[3-[1-(2,2-difluoro-2-phenylacetyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-N-methyl-N-(oxan-4-yl)methanesulfonamide.
What is the SMILES notation for 1-[3-[1-(2,2-difluoro-2-phenylacetyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-N-methyl-N-(oxan-4-yl)methanesulfonamide?
The canonical SMILES for 1-[3-[1-(2,2-difluoro-2-phenylacetyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-N-methyl-N-(oxan-4-yl)methanesulfonamide is COC1CN(C(=O)C(F)(F)c2ccccc2)CC1Oc1cccc(CS(=O)(=O)N(C)C2CCOCC2)c1.
What is the InChIKey of 1-[3-[1-(2,2-difluoro-2-phenylacetyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-N-methyl-N-(oxan-4-yl)methanesulfonamide?
The InChIKey is SQXJHQGTSHZKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F2N2O6S/c1-29(21-11-13-35-14-12-21)37(32,33)18-19-7-6-10-22(15-19)36-24-17-30(16-23(24)34-2)25(31)26(27,28)20-8-4-3-5-9-20/h3-10,15,21,23-24H,11-14,16-18H2,1-2H3.
What are the key properties of 1-[3-[1-(2,2-difluoro-2-phenylacetyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-N-methyl-N-(oxan-4-yl)methanesulfonamide?
1-[3-[1-(2,2-difluoro-2-phenylacetyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-N-methyl-N-(oxan-4-yl)methanesulfonamide has a molecular weight of 538.61 g/mol, XLogP of 3.02, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-(2,2-difluoro-2-phenylacetyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-N-methyl-N-(oxan-4-yl)methanesulfonamide is sourced from PubChem (CID 155356137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).