[(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

C22H30ClF5N3O6S- — CID 138684112

IUPAC[(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
SMILESCOc1ccc(C([C@H]2CN[C@H](C(=O)N[C@@H](C(C)C)[C@@H](O)C(F)(F)C(=O)NCC(F)(F)F)C2)S(=O)[O-])cc1.Cl
InChIInChI=1S/C22H30F5N3O6S.ClH/c1-11(2)16(18(31)22(26,27)20(33)29-10-21(23,24)25)30-19(32)15-8-13(9-28-15)17(37(34)35)12-4-6-14(36-3)7-5-12;/h4-7,11,13,15-18,28,31H,8-10H2,1-3H3,(H,29,33)(H,30,32)(H,34,35);1H/p-1/t13-,15+,16+,17?,18-;/m1./s1
InChIKeyDPKZPAQKKUXUGM-XTYZFBIVSA-M
MW595.01 g/mol
LogP1.83
Rot. Bonds11

About [(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

[(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 (PubChem CID 138684112) has the molecular formula C22H30ClF5N3O6S- and a molecular weight of 595.01 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID138684112
Molecular FormulaC22H30ClF5N3O6S-
Molecular Weight595.01 g/mol
Exact Mass594.15
IUPAC Name[(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
SMILESCOc1ccc(C([C@H]2CN[C@H](C(=O)N[C@@H](C(C)C)[C@@H](O)C(F)(F)C(=O)NCC(F)(F)F)C2)S(=O)[O-])cc1.Cl
InChIInChI=1S/C22H30F5N3O6S.ClH/c1-11(2)16(18(31)22(26,27)20(33)29-10-21(23,24)25)30-19(32)15-8-13(9-28-15)17(37(34)35)12-4-6-14(36-3)7-5-12;/h4-7,11,13,15-18,28,31H,8-10H2,1-3H3,(H,29,33)(H,30,32)(H,34,35);1H/p-1/t13-,15+,16+,17?,18-;/m1./s1
InChIKeyDPKZPAQKKUXUGM-XTYZFBIVSA-M
XLogP1.83
TPSA139.82 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.01
LogP ≤ 51.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1ccc(C([C@H]2CN[C@H](C(=O)N[C@@H](C(C)C)[C@@H](O)C(F)(F)C(=O)NCC(F)(F)F)C2)S(=O)[O-])cc1.Cl.
What is the InChIKey of [(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?
The InChIKey is DPKZPAQKKUXUGM-XTYZFBIVSA-M. The full InChI is InChI=1S/C22H30F5N3O6S.ClH/c1-11(2)16(18(31)22(26,27)20(33)29-10-21(23,24)25)30-19(32)15-8-13(9-28-15)17(37(34)35)12-4-6-14(36-3)7-5-12;/h4-7,11,13,15-18,28,31H,8-10H2,1-3H3,(H,29,33)(H,30,32)(H,34,35);1H/p-1/t13-,15+,16+,17?,18-;/m1./s1.
What are the key properties of [(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?
[(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 has a molecular weight of 595.01 g/mol, XLogP of 1.83, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 138684112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).