[(3R,5R)-1-[3-(dimethylamino)propylsulfonyl]-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone

C31H35FN2O6S — CID 68883011

IUPAC[(3R,5R)-1-[3-(dimethylamino)propylsulfonyl]-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone
SMILESCc1c(F)cccc1C1[C@@H](C(=O)c2cccc(O)c2)CN(S(=O)(=O)CCCN(C)C)C[C@@H]1C(=O)c1cccc(O)c1
InChIInChI=1S/C31H35FN2O6S/c1-20-25(12-6-13-28(20)32)29-26(30(37)21-8-4-10-23(35)16-21)18-34(41(39,40)15-7-14-33(2)3)19-27(29)31(38)22-9-5-11-24(36)17-22/h4-6,8-13,16-17,26-27,29,35-36H,7,14-15,18-19H2,1-3H3/t26-,27-/m0/s1
InChIKeyVKESHCNRKKNABX-SVBPBHIXSA-N
MW582.69 g/mol
LogP4.22
Rot. Bonds10

About [(3R,5R)-1-[3-(dimethylamino)propylsulfonyl]-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone

[(3R,5R)-1-[3-(dimethylamino)propylsulfonyl]-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone (PubChem CID 68883011) has the molecular formula C31H35FN2O6S and a molecular weight of 582.69 g/mol. Its IUPAC name is [(3R,5R)-1-[3-(dimethylamino)propylsulfonyl]-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone.

Molecular Properties

Compound Name[(3R,5R)-1-[3-(dimethylamino)propylsulfonyl]-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone
PubChem CID68883011
Molecular FormulaC31H35FN2O6S
Molecular Weight582.69 g/mol
Exact Mass582.22
IUPAC Name[(3R,5R)-1-[3-(dimethylamino)propylsulfonyl]-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone
SMILESCc1c(F)cccc1C1[C@@H](C(=O)c2cccc(O)c2)CN(S(=O)(=O)CCCN(C)C)C[C@@H]1C(=O)c1cccc(O)c1
InChIInChI=1S/C31H35FN2O6S/c1-20-25(12-6-13-28(20)32)29-26(30(37)21-8-4-10-23(35)16-21)18-34(41(39,40)15-7-14-33(2)3)19-27(29)31(38)22-9-5-11-24(36)17-22/h4-6,8-13,16-17,26-27,29,35-36H,7,14-15,18-19H2,1-3H3/t26-,27-/m0/s1
InChIKeyVKESHCNRKKNABX-SVBPBHIXSA-N
XLogP4.22
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.69
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(3R,5R)-1-[3-(dimethylamino)propylsulfonyl]-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone?
The IUPAC name of [(3R,5R)-1-[3-(dimethylamino)propylsulfonyl]-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone (CID 68883011) is [(3R,5R)-1-[3-(dimethylamino)propylsulfonyl]-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone.
What is the SMILES notation for [(3R,5R)-1-[3-(dimethylamino)propylsulfonyl]-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone?
The canonical SMILES for [(3R,5R)-1-[3-(dimethylamino)propylsulfonyl]-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone is Cc1c(F)cccc1C1[C@@H](C(=O)c2cccc(O)c2)CN(S(=O)(=O)CCCN(C)C)C[C@@H]1C(=O)c1cccc(O)c1.
What is the InChIKey of [(3R,5R)-1-[3-(dimethylamino)propylsulfonyl]-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone?
The InChIKey is VKESHCNRKKNABX-SVBPBHIXSA-N. The full InChI is InChI=1S/C31H35FN2O6S/c1-20-25(12-6-13-28(20)32)29-26(30(37)21-8-4-10-23(35)16-21)18-34(41(39,40)15-7-14-33(2)3)19-27(29)31(38)22-9-5-11-24(36)17-22/h4-6,8-13,16-17,26-27,29,35-36H,7,14-15,18-19H2,1-3H3/t26-,27-/m0/s1.
What are the key properties of [(3R,5R)-1-[3-(dimethylamino)propylsulfonyl]-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone?
[(3R,5R)-1-[3-(dimethylamino)propylsulfonyl]-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone has a molecular weight of 582.69 g/mol, XLogP of 4.22, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R)-1-[3-(dimethylamino)propylsulfonyl]-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone is sourced from PubChem (CID 68883011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).