(3S,4S)-5,5,5-trifluoro-4-hydroxy-1-[(2S,4R)-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidin-2-yl]-3-propan-2-ylpentan-1-one

C20H28F3NO5S — CID 161493955

IUPAC(3S,4S)-5,5,5-trifluoro-4-hydroxy-1-[(2S,4R)-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidin-2-yl]-3-propan-2-ylpentan-1-one
SMILESCOc1ccc(CS(=O)(=O)[C@H]2CN[C@H](C(=O)C[C@@H](C(C)C)[C@H](O)C(F)(F)F)C2)cc1
InChIInChI=1S/C20H28F3NO5S/c1-12(2)16(19(26)20(21,22)23)9-18(25)17-8-15(10-24-17)30(27,28)11-13-4-6-14(29-3)7-5-13/h4-7,12,15-17,19,24,26H,8-11H2,1-3H3/t15-,16+,17+,19+/m1/s1
InChIKeyWFYNUNSQHYCCDM-DFEOGRTESA-N
MW451.51 g/mol
LogP2.50
Rot. Bonds9

About (3S,4S)-5,5,5-trifluoro-4-hydroxy-1-[(2S,4R)-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidin-2-yl]-3-propan-2-ylpentan-1-one

(3S,4S)-5,5,5-trifluoro-4-hydroxy-1-[(2S,4R)-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidin-2-yl]-3-propan-2-ylpentan-1-one (PubChem CID 161493955) has the molecular formula C20H28F3NO5S and a molecular weight of 451.51 g/mol. Its IUPAC name is (3S,4S)-5,5,5-trifluoro-4-hydroxy-1-[(2S,4R)-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidin-2-yl]-3-propan-2-ylpentan-1-one.

Molecular Properties

Compound Name(3S,4S)-5,5,5-trifluoro-4-hydroxy-1-[(2S,4R)-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidin-2-yl]-3-propan-2-ylpentan-1-one
PubChem CID161493955
Molecular FormulaC20H28F3NO5S
Molecular Weight451.51 g/mol
Exact Mass451.16
IUPAC Name(3S,4S)-5,5,5-trifluoro-4-hydroxy-1-[(2S,4R)-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidin-2-yl]-3-propan-2-ylpentan-1-one
SMILESCOc1ccc(CS(=O)(=O)[C@H]2CN[C@H](C(=O)C[C@@H](C(C)C)[C@H](O)C(F)(F)F)C2)cc1
InChIInChI=1S/C20H28F3NO5S/c1-12(2)16(19(26)20(21,22)23)9-18(25)17-8-15(10-24-17)30(27,28)11-13-4-6-14(29-3)7-5-13/h4-7,12,15-17,19,24,26H,8-11H2,1-3H3/t15-,16+,17+,19+/m1/s1
InChIKeyWFYNUNSQHYCCDM-DFEOGRTESA-N
XLogP2.50
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.51
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(4R)-4-[(4-methoxyphenyl)methylsulfonyl]-N-[(2S,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]pyrrolidine-2-carboxamide
CID 138726094
(2S,4R)-4-[(4-methoxyphenyl)methylsulfonyl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)pyrrolidine-2-carboxamide;hydrochloride
CID 138686021
(3S,4S)-1-[(2S,4R)-1-[(2S)-2-amino-3-[tert-butyl(dimethyl)silyl]oxypropanoyl]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidin-2-yl]-5,5,5-trifluoro-4-hydroxy-3-propan-2-ylpentan-1-one
CID 159911608
(2S,4R)-1-[(2S)-2-aminopropanoyl]-4-[(4-methoxyphenyl)methylsulfonyl]-N-[(2S,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]pyrrolidine-2-carboxamide
CID 134283893
(2S,4R)-1-[(2S)-2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-hydroxypropanoyl]-4-[(4-methoxyphenyl)methylsulfonyl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)pyrrolidine-2-carboxamide
CID 138725898
(2R,3R)-4,4,4-trifluoro-3-hydroxy-1-(4-methoxyphenyl)-2-methylbutan-1-one
CID 101058066
[(3R,5S)-5-[[(3S,4R)-5,5-difluoro-4-hydroxy-2-methyl-6-oxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]carbamoyl]pyrrolidin-3-yl]-(4-methoxyphenyl)methanesulfinate;hydrochloride
CID 138684112
tert-butyl N-[[4-[(2R)-5,5-difluoro-2-[(2S,4R)-4-[(4-methoxyphenyl)methylsulfonyl]-2-[(3S)-5,5,5-trifluoro-4-oxo-3-propan-2-ylpentanoyl]pyrrolidine-1-carbonyl]-4-oxo-5-[2-(trifluoromethyl)phenyl]pentyl]phenyl]methyl]carbamate
CID 160795548
(4-methoxyphenyl)methyl (2S,4S)-4-hydroxypyrrolidine-2-carboxylate
CID 64714789
4-[(4-methoxyphenyl)methylamino]-N-propylpyrrolidine-2-carboxamide
CID 175917282
(4-methoxyphenyl)methyl 4-(hydroxymethyl)pyrrolidine-2-carboxylate
CID 123770403
(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-N-[(1S,4S,5S)-6,6,6-trifluoro-5-hydroxy-1-(4-methoxyphenyl)-2-oxo-4-propan-2-ylhexyl]propanamide
CID 159920814

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-5,5,5-trifluoro-4-hydroxy-1-[(2S,4R)-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidin-2-yl]-3-propan-2-ylpentan-1-one?
The IUPAC name of (3S,4S)-5,5,5-trifluoro-4-hydroxy-1-[(2S,4R)-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidin-2-yl]-3-propan-2-ylpentan-1-one (CID 161493955) is (3S,4S)-5,5,5-trifluoro-4-hydroxy-1-[(2S,4R)-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidin-2-yl]-3-propan-2-ylpentan-1-one.
What is the SMILES notation for (3S,4S)-5,5,5-trifluoro-4-hydroxy-1-[(2S,4R)-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidin-2-yl]-3-propan-2-ylpentan-1-one?
The canonical SMILES for (3S,4S)-5,5,5-trifluoro-4-hydroxy-1-[(2S,4R)-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidin-2-yl]-3-propan-2-ylpentan-1-one is COc1ccc(CS(=O)(=O)[C@H]2CN[C@H](C(=O)C[C@@H](C(C)C)[C@H](O)C(F)(F)F)C2)cc1.
What is the InChIKey of (3S,4S)-5,5,5-trifluoro-4-hydroxy-1-[(2S,4R)-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidin-2-yl]-3-propan-2-ylpentan-1-one?
The InChIKey is WFYNUNSQHYCCDM-DFEOGRTESA-N. The full InChI is InChI=1S/C20H28F3NO5S/c1-12(2)16(19(26)20(21,22)23)9-18(25)17-8-15(10-24-17)30(27,28)11-13-4-6-14(29-3)7-5-13/h4-7,12,15-17,19,24,26H,8-11H2,1-3H3/t15-,16+,17+,19+/m1/s1.
What are the key properties of (3S,4S)-5,5,5-trifluoro-4-hydroxy-1-[(2S,4R)-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidin-2-yl]-3-propan-2-ylpentan-1-one?
(3S,4S)-5,5,5-trifluoro-4-hydroxy-1-[(2S,4R)-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidin-2-yl]-3-propan-2-ylpentan-1-one has a molecular weight of 451.51 g/mol, XLogP of 2.50, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-5,5,5-trifluoro-4-hydroxy-1-[(2S,4R)-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidin-2-yl]-3-propan-2-ylpentan-1-one is sourced from PubChem (CID 161493955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).