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

C19H28ClF3N2O5S — CID 138686021

IUPAC(2S,4R)-4-[(4-methoxyphenyl)methylsulfonyl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)pyrrolidine-2-carboxamide;hydrochloride
SMILESCOc1ccc(CS(=O)(=O)[C@H]2CN[C@H](C(=O)NC(C(C)C)C(O)C(F)(F)F)C2)cc1.Cl
InChIInChI=1S/C19H27F3N2O5S.ClH/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);1H/t14-,15+,16?,17?;/m1./s1
InChIKeySAXKJEIMZGMURX-LKKKVSCBSA-N
MW488.96 g/mol
LogP1.83
Rot. Bonds8

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

(2S,4R)-4-[(4-methoxyphenyl)methylsulfonyl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)pyrrolidine-2-carboxamide;hydrochloride (PubChem CID 138686021) has the molecular formula C19H28ClF3N2O5S and a molecular weight of 488.96 g/mol. Its IUPAC name is (2S,4R)-4-[(4-methoxyphenyl)methylsulfonyl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)pyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,4R)-4-[(4-methoxyphenyl)methylsulfonyl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)pyrrolidine-2-carboxamide;hydrochloride
PubChem CID138686021
Molecular FormulaC19H28ClF3N2O5S
Molecular Weight488.96 g/mol
Exact Mass488.14
IUPAC Name(2S,4R)-4-[(4-methoxyphenyl)methylsulfonyl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)pyrrolidine-2-carboxamide;hydrochloride
SMILESCOc1ccc(CS(=O)(=O)[C@H]2CN[C@H](C(=O)NC(C(C)C)C(O)C(F)(F)F)C2)cc1.Cl
InChIInChI=1S/C19H27F3N2O5S.ClH/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);1H/t14-,15+,16?,17?;/m1./s1
InChIKeySAXKJEIMZGMURX-LKKKVSCBSA-N
XLogP1.83
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.96
LogP ≤ 51.83
H-Bond Donors ≤ 53
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
(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
N-[4-(4-methoxyphenyl)butan-2-yl]-1,3-thiazolidine-4-carboxamide;hydrochloride
CID 119288084
4-[(4-methoxyphenyl)methylamino]-N-propylpyrrolidine-2-carboxamide
CID 175917282
1-[(4-fluorophenyl)methylsulfonyl]-N-[(1R)-1-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide
CID 92686091
(2S)-3-methyl-2-[[(2S,4S)-4-sulfopyrrolidine-2-carbonyl]amino]butanoic acid
CID 140895492
(2S,4S)-4-hydroxy-N-[(2R)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]pyrrolidine-2-carboxamide
CID 125152598
N-[1-(4-methoxyphenyl)ethyl]-1,3-thiazolidine-4-carboxamide;hydrochloride
CID 119280182

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[(4-methoxyphenyl)methylsulfonyl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)pyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of (2S,4R)-4-[(4-methoxyphenyl)methylsulfonyl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)pyrrolidine-2-carboxamide;hydrochloride (CID 138686021) is (2S,4R)-4-[(4-methoxyphenyl)methylsulfonyl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)pyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S,4R)-4-[(4-methoxyphenyl)methylsulfonyl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)pyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for (2S,4R)-4-[(4-methoxyphenyl)methylsulfonyl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)pyrrolidine-2-carboxamide;hydrochloride is COc1ccc(CS(=O)(=O)[C@H]2CN[C@H](C(=O)NC(C(C)C)C(O)C(F)(F)F)C2)cc1.Cl.
What is the InChIKey of (2S,4R)-4-[(4-methoxyphenyl)methylsulfonyl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)pyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is SAXKJEIMZGMURX-LKKKVSCBSA-N. The full InChI is InChI=1S/C19H27F3N2O5S.ClH/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);1H/t14-,15+,16?,17?;/m1./s1.
What are the key properties of (2S,4R)-4-[(4-methoxyphenyl)methylsulfonyl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)pyrrolidine-2-carboxamide;hydrochloride?
(2S,4R)-4-[(4-methoxyphenyl)methylsulfonyl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)pyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 488.96 g/mol, XLogP of 1.83, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[(4-methoxyphenyl)methylsulfonyl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)pyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 138686021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).