(4R)-4-[(4-methoxyphenyl)methylsulfonyl]-N-[(2S,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]pyrrolidine-2-carboxamide

C19H27F3N2O5S — CID 138726094

IUPAC(4R)-4-[(4-methoxyphenyl)methylsulfonyl]-N-[(2S,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(CS(=O)(=O)[C@H]2CNC(C(=O)N[C@@H](C(C)C)[C@H](O)C(F)(F)F)C2)cc1
InChIInChI=1S/C19H27F3N2O5S/c1-11(2)16(17(25)19(20,21)22)24-18(26)15-8-14(9-23-15)30(27,28)10-12-4-6-13(29-3)7-5-12/h4-7,11,14-17,23,25H,8-10H2,1-3H3,(H,24,26)/t14-,15?,16+,17+/m1/s1
InChIKeyVOWNGJGWBDZGBY-XOJKTNQZSA-N
MW452.50 g/mol
LogP1.40
Rot. Bonds8

About (4R)-4-[(4-methoxyphenyl)methylsulfonyl]-N-[(2S,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]pyrrolidine-2-carboxamide

(4R)-4-[(4-methoxyphenyl)methylsulfonyl]-N-[(2S,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]pyrrolidine-2-carboxamide (PubChem CID 138726094) has the molecular formula C19H27F3N2O5S and a molecular weight of 452.50 g/mol. Its IUPAC name is (4R)-4-[(4-methoxyphenyl)methylsulfonyl]-N-[(2S,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(4R)-4-[(4-methoxyphenyl)methylsulfonyl]-N-[(2S,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]pyrrolidine-2-carboxamide
PubChem CID138726094
Molecular FormulaC19H27F3N2O5S
Molecular Weight452.50 g/mol
Exact Mass452.16
IUPAC Name(4R)-4-[(4-methoxyphenyl)methylsulfonyl]-N-[(2S,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(CS(=O)(=O)[C@H]2CNC(C(=O)N[C@@H](C(C)C)[C@H](O)C(F)(F)F)C2)cc1
InChIInChI=1S/C19H27F3N2O5S/c1-11(2)16(17(25)19(20,21)22)24-18(26)15-8-14(9-23-15)30(27,28)10-12-4-6-13(29-3)7-5-12/h4-7,11,14-17,23,25H,8-10H2,1-3H3,(H,24,26)/t14-,15?,16+,17+/m1/s1
InChIKeyVOWNGJGWBDZGBY-XOJKTNQZSA-N
XLogP1.40
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.50
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(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)-5,5,5-trifluoro-4-hydroxy-1-[(2S,4R)-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidin-2-yl]-3-propan-2-ylpentan-1-one
CID 161493955
(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
[(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
(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
4-[(4-methoxyphenyl)methylamino]-N-propylpyrrolidine-2-carboxamide
CID 175917282
N-[4-(4-methoxyphenyl)butan-2-yl]-1,3-thiazolidine-4-carboxamide;hydrochloride
CID 119288084
(2S,4S)-4-hydroxy-N-[(2R)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]pyrrolidine-2-carboxamide
CID 125152598
5-oxo-N-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide
CID 75518874
1-[(4-fluorophenyl)methylsulfonyl]-N-[(1R)-1-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide
CID 92686091
N-[2-(3,4-difluorophenyl)ethyl]-4-[(4-methoxyphenyl)methylamino]pyrrolidine-2-carboxamide
CID 175917284

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(4-methoxyphenyl)methylsulfonyl]-N-[(2S,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (4R)-4-[(4-methoxyphenyl)methylsulfonyl]-N-[(2S,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]pyrrolidine-2-carboxamide (CID 138726094) is (4R)-4-[(4-methoxyphenyl)methylsulfonyl]-N-[(2S,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (4R)-4-[(4-methoxyphenyl)methylsulfonyl]-N-[(2S,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (4R)-4-[(4-methoxyphenyl)methylsulfonyl]-N-[(2S,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]pyrrolidine-2-carboxamide is COc1ccc(CS(=O)(=O)[C@H]2CNC(C(=O)N[C@@H](C(C)C)[C@H](O)C(F)(F)F)C2)cc1.
What is the InChIKey of (4R)-4-[(4-methoxyphenyl)methylsulfonyl]-N-[(2S,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]pyrrolidine-2-carboxamide?
The InChIKey is VOWNGJGWBDZGBY-XOJKTNQZSA-N. The full InChI is InChI=1S/C19H27F3N2O5S/c1-11(2)16(17(25)19(20,21)22)24-18(26)15-8-14(9-23-15)30(27,28)10-12-4-6-13(29-3)7-5-12/h4-7,11,14-17,23,25H,8-10H2,1-3H3,(H,24,26)/t14-,15?,16+,17+/m1/s1.
What are the key properties of (4R)-4-[(4-methoxyphenyl)methylsulfonyl]-N-[(2S,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]pyrrolidine-2-carboxamide?
(4R)-4-[(4-methoxyphenyl)methylsulfonyl]-N-[(2S,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 452.50 g/mol, XLogP of 1.40, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(4-methoxyphenyl)methylsulfonyl]-N-[(2S,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 138726094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).